Materials under extreme conditions

Publications

2023

48. Phase stability of stress-sensitive Ag₂CO₃ silver carbonate at high pressures and temperatures

Santamaría-Pérez, D., Pavic, L., Chuliá-Jordán, C., Ruiz-Fuertes, J., Popescu, C., Otero-de-la-Roza, A.
Solid State Sciences, 135 (2023) 107068.
47. High-pressure experimental and DFT structural studies of aurichalcite mineral

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Oliva, R., Popescu, C.
Minerals 13 (2023) 619
46. Structural behavior of minrecordite carbonate mineral upon compression: effect of Mg-Zn chemical substitution in dolomite-type compounds

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Pellicer-Porres, J., Popescu, C.
ACS Omega 8 (2023) 10403
45. High-pressure structural phase transition on Bi₁₄MoO₂₄

Botella, P., Santamaria-Perez, D., Otero-de-la-Roza, A., Oliva, R., Achary, S.N., Popescu, C., Errandonea, D.
Journal of Physics and Chemistry of Solids 182 (2023) 111598
44. Joint experimental and theoretical study of bulk Y₂O₃ at high pressure

Pereira, A.L.J., Sans, J. A., Gomis, O., Santamaría-Pérez, D., Ray, S. Godoy-Jr, A., da Silva-Sobrinho, A.S., Rodríguez-Hernández, P., Muñoz, A., Popescu, C., Manjón, F.J.
Resutls in Physics 13 (2023) 619
43. Optical absorption of defect chalcopyrite and defect stannite ZnGa₂Se₄ under high pressure

Gomis, O., Vilaplana, R., Pérez-González, E., Ruiz-Fuertes, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D., Segura, A., Santamaría-Pérez, D., Alonso-Gutiérrez, P., Sanjuan, M. L., Tiginyanu, I. M., Ursaki, V. V., Manjón, F. J.
Journal of Alloys and Compounds 939 (2023) 168733
42. Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

Price, A. J. A., Mayo, R. A., Otero-de-la-Roza, A., Johnson, E. R.
CrystEngComm 25 (2023) 953-960
41. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R.
Chemical Science 14 (2023) 1252-1262

2022

40. Phase stability and dense polymorph of the BaCa(CO₃)₂ barytocalcite carbonate

Chuliá-Jordán, C., Santamaría-Pérez, D., González-Platas, J., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Popescu, C.
Scientific Reports, 12 (2022) 7413
39. Pressure-induced phase transition and band gap decrease in semiconducting β-Cu₂>V₂O₇

Turnbull, R., González-Platas, J., Rodríguez, F., Liang, A., Popescu, C., He, Z., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D.
Inorganic Chemistry 61 (2022) 3697–3707.
38. Lattice dynamics of zircon-type NdVO₄ and scheelite-type PrVO₄ under high-pressure

Marqueño, T., Pellicer-Porres, J. Errandonea, D. Santamaría-Pérez, D., Martínez-García, D. Rodríguez-Hernández, P. Muñoz, A. Nieves-Pérez, I., Achary, S. N., Bettinelli, M.
Journal of Physics: Condensed Matter, 34 (2022) 025404.
37. Competing dynamical and lattice instabilities in RVO₄ rare-earth vanadium oxides under high pressure

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A.
Physical Review Materials 6 (2022) L060601
36. Minimal basis set Hartree-Fock corrected with atom centered potentials for molecular crystal modeling and crystal structure prediction

Tuca, E., DiLabio, G. A., Otero-de-la-Roza, A.
Journal of Chemical Information and Modeling 62 (2022) 4107-4121
35. A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

Weatherby, J. A., Rumson, A. F., Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R.
Journal of Chemical Physics 156 (2022) 114108

2021

34. Crystal structure of BaCa(CO₃)₂ alstonite carbonate and its phase stability upon compression

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., Popescu, C.
ACS Earth and Space Chemistry, 5 (2021) 1130-1139.
33. Compressibility and phase stability of iron-rich ankerite

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., and Popescu, C.
Minerals, 11 (2021) 607.
32. Transition path to a dense efficient-packed port-delafossite phase. Crystal structure and evolution of the chemical bonding

Chulia-Jordan, R., Santamaría-Pérez, D., Pellicer-Porres, J., Otero-de-la-Roza, A., Martinez-Garcia, D., Garcia-Domene, B., Gomis, O., Sans, J. A., Vanaja, K. A., Asha, A. S., and Popescu, C.
Journal of Alloys and Compounds, 867 (2021) 159012.
31. Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs

Recio-Poo, M., Lobato, A., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., Arroyo de Dompablo, M. E., and Recio, J. M.
Physical Chemistry Chemical Physics, 23 (2021) 2825-2835.
30. Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials

Lobato, A., Recio-Poo, M., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., and Recio, J. M.
Physical Chemistry Chemical Physics, 23 (2021) 4491-4499.
29. Structural, vibrational and electronic properties of α'-Ga₂S₃ under compression

Gallego-Parra, S., Vilaplana, R., Lora da Silva, E., Otero-de-la-Roza, A., Rodríguez-Hernández, P., Muñoz, A., Sans, J. A., Cuenca-Gotor, V. P., Ibáñez, J., Popescu, C., and Manjón, F. J.
Physical Chemistry Chemical Physics, 23 (2021) 6841-6862.
28. Single-crystal elastic and thermodynamic properties of γ-LiAlO₂

Haussühl, H., Bayarjargal, L., and Ruiz-Fuertes, J.
Journal of Applied Physics, 129 (2021) 145108.
27. Polymorphism of praseodymium orthovanadate under high pressure

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Martinez-Garcia, D., Bandiello, E., Rodriguez-Hernandez, P., Muñoz, A., Achary, S. N., and Popescu, C.
Physical Review B, 103 (2021) 134113.
26. Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb₂O₃

Sans, J. A., Pereira, A. L. D., Manjón, F. J., Ruiz-Fuertes, J., Popescu, C., Muñoz, A., Rodríguez-Hernández, P., Pellicer-Porres, J., Cuenca-Gotor, V. P., Contreras-García, J., Ibáñez, J., and Monteseguro, V.
Dalton Transactions, 50 (2021) 5493.
25. Role of rare earth sites and vacancies in the anomalous compression of modulated scheelite tungstates RE₂(WO₄)₃

Prado Sabalisck, N., Gil-de-Cos, G., González-Silgo, C., Guzmán-Afonso, C., Lavín, V., López-Solano, J., Martín-Mateos, I. T., Mestres, L., Mujica, A., Santamaría-Pérez, D., Eulalio Torres, M., Vendrell, X.
Physical Review Materials 5 (2021) 123601.
24. Experimental and computational evidence for a stabilising C-Cl(lone-pair)...π(chelate-ring) interaction

Tan, S. L., Lee, S. M., Lo, K. M., Otero-de-la-Roza, A., and Tiekink, E. R. T.
CrystEngComm, 23 (2021) 119-130.

2020

23. Phase stability of natural Ni_0.75Mg_0.22Ca_0.03CO₃ gaspeite mineral at high pressure and temperature

Chuliá-Jordán, R., Santamaría-Pérez, D., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Marqueño, T., Gomis, O., MacLeod, S., and Popescu, C.
Journal of Physical Chemistry C, 124 (2020) 19781-19792.
22. Structural and vibrational behavior of cubic Cu_1.80(3)Se cuprous selenide, berzelianite, under compression

Chuliá-Jordán, R., Santamaría-Pérez, D., Pereira, A. L. J., García-Domenea, B., Vilaplana, R., Sans, J. A., Martínez-García, D., Morales-García, A., Popescu, C., Muehle, C., Jansen, M., Manjón, F. J.
Journal of Alloys and Compounds, 830 (2020) 154646.
21. Interplay between local structure, vibrational and electronic properties on CuO under pressure

Cuartero, V., Monteseguro, V., Otero-de-la-Roza, A., El Idrissi, M., Mathon, O., Shinmei, T., Irifune, T., and Sanson, A.
Physical Chemistry Chemical Physics, 22 (2020) 24299-24309.
20. Pressure-induced amorphization of the Y₃Ga₅O₁₂ garnet studied to 1 Mbar

Monteseguro, V., Ruiz-Fuertes, J., Berkowski, M., and Garbarino, G.
Journal of Alloys and Compounds, 830 (2020) 154678.
19. Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature

Errandonea, D., Burakovsky, L., Preston, D.L., MacLeod, S.G., Santamaría-Pérez, D., Chen, S., Cynn, H., Simak, S.I., McMahon, M.I., Proctor, J.E., and Mezouar, M.
Communications Materials, 1 (2020) 1-11.
18. Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

Otero-de-la-Roza, A. and Johnson, E. R.
Journal of Chemical Physics, 153 (2020) 054121.
17. Comparative study of the high-pressure behavior of ZnV₂O₆, Zn₂V₂O₇, and Zn₃V₂O₈

Díaz-Anichtchenko, D., Santamaría-Pérez, D., Marqueño, T., Pellicer-Porres, J., Ruiz-Fuertes, J., Ribes, R., Ibañez, J., Achary, S.N., Popescu, C., and Errandonea, D.
Journal of Alloys and Compounds, 837 (2020) 155505.
16. Dispersion XDM with hybrid functionals: Delocalization error and halogen bonding in molecular crystals

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Journal of Chemical Theory and Computation, 15 (2019) 4933-4944.
15. Improved basis-set incompleteness potentials for accurate density-functional theory calculations in large systems

Otero-de-la-Roza, A. and DiLabio, G. A.
Journal of Chemical Theory and Computation, 16 (2020) 4176-4191.
14. Snap frozen! Capturing two metastable polymorphs in a tetramorphic one-dimensional coordination polymer constructed from cadmium, dithiophosphate, and 4-pyridinealdazine

Tan, Y. S., Otero-de-la-Roza, A., Jotani, M. M., Tiekink, E. R. T.
Crystal Growth and Design, 20 (2020) 3272-3283.
13. Asymptotic pairwise dispersion corrections can describe layered materials accurately

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Journal of Physical Chemistry Letters, 11 (2020) 2298-2302.
12. What is "many-body" dispersion and should I worry about it?

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Physical Chemistry Chemical Physics, 22 (2020) 8266-8276.
11. NWChem: past, present, and future

E. Aprà et al.
Journal of Chemical Physics, 152 (2020) 184102.
10. Pressure-induced polymerization of polycyclic arene-perfluoroarene cocrystals: Single crystal X-ray diffraction studies, reaction kinetics, and design of columnar hydrofluorocarbons

Friedrich, A., Collings, I. E., DziubekKamil, K. F., Dziubek, F., Fanetti, S., Radacki, K., Ruiz-Fuertes, J., Pellicer-Porres, J., Hanfland, M., Sieh, D., Bini, R., Clark, S. J., and Marder, T. B.
Journal of the American Chemical Society, 142 (2020) 18907-18923.

2019

9. Pressure and temperature effects on low-density Mg₃Ca(CO₃)₄ huntite carbonate

Santamaría-Pérez, D., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Chuliá-Jordán, R., Marqueño, T., MacLeod, S., and Popescu, C.
Journal of Physical Chemistry C, 124 (2019), 1077-1087.
8. Oxidation of high yield strength metals tungsten and rhenium in high-pressure high-temperature experiments of carbon dioxide and carbonates

Chuliá-Jordán, R., Santamaría-Pérez, D., Marqueño, T., Ruiz-Fuertes, J. and Daisenberger, D.
Crystals, 9 (2019) 676.
7. Post-tilleyite, a dense calcium silicate-carbonate phase.

Santamaría-Perez, D., Ruiz-Fuertes, J., Peña-Alvarez, M., Chuliá-Jordán, R., Marqueño, T., Zimmer, D., Gutiérrez-Cano, V., MacLeod, S., Gregoryanz, E., Popescu, C. and Rodríguez-Hernández, P., and Muñoz, A.
Scientific Reports, 9 (2019), 1-11.
6. Reversible tuning of Ca nanoparticles embedded in a superionic CaF₂ matrix

Ruiz-Fuertes, J., Ibáñez, J., Monteseguro, V., Alencar, I., and Cazorla, C.
Journal of Physical Chemistry C 123 (2019) 19945-19951.
5. High pressure theoretical and experimental analysis of the bandgap of BaMoO₄, PbMoO₄, and CdMoO₄

Monteseguro, V., Ruiz-Fuertes, J., Contreras-García, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D.
Applied Physics Letters 115 (2019) 012102.
4. Experimental and theoretical study of SbPO₄ under compression

Pereira, A. L. J., Santamaría-Pérez, D., Vilaplana, R., Errandonea, D., Popescu, C., da Silva, E.L., Sans, J.A., Rodríguez-Carvajal, J., Muñoz, A., Rodríguez-Hernández, P. and Mujica, A., Radescu, S. E., Beltrán, A., Otero-de-la-Roza, A., Nalin, M., Mollar, M., and Manjón, F. J.
Inorganic Chemistry, 59 (2019) 287-307.
3. Melting curve and phase diagram of vanadium under high-pressure and high-temperature conditions

Errandonea, D., MacLeod, S.G., Burakovsky, L., Santamaría-Pérez, D., Proctor, J.E., Cynn, H., and Mezouar, M.
Physical Review B, 100 (2019) 094111.
2. Analysis of density-functional errors for noncovalent interactions between charged molecules

Otero-de-la-Roza, A., and Johnson, E. R.
Journal of Physical Chemistry A, 124 (2020) 353-361.
1. The effect of pressure on halogen bonding in 4-iodobenzonitrile

Giordano, N., Afanasjevs, S., Beavers, C. M., Hobday, C. L., Kamenev, K. V., O'Bannon, E. F., Ruiz-Fuertes, J., Teat, S. J., Valiente, R., and Parsons, S.
Molecules, 24 (2019) 2018.

Funding

Funding from the following sponsors is gratefully acknowledged

[01/07/2023—31/08/2023] Diagramas de fase de minerales carbonato: Estabilidad estructural bajo compresión y alta temperatura (CIBEST/2022/198)

Generalitat Valenciana.
[01/01/2022—31/12/2024] Estabilidad estructural de fases carbonato densas en distintos entornos químicos y a alta temperatura (DenseCarbon) (CIAICO/2021/241)

Generalitat Valenciana.
[01/09/2022—31/12/2025] Desarrollo de materiales avanzados para tecnologías verdes (MATGREEN) (MFA/2022/007)

Generalitat Valenciana.
[01/09/2022—31/12/2025] Structural stability and reactivity of CO2 and carbonate dense phases at high temperaturas and different chemical environments (PID2021-125518NB-I00)

Spanish Ministerio de Ciencia e Innovación and Agencia Estatal de Investigación (AEI). Proyectos de I+D de Generación de Conocimiento 2021.
[18/11/2021—22/11/2021] Structural behavior of Ca-bearing double carbonates at high-pressure high-temperature conditions (2021024988)

ALBA-CELLS Synchrotron Light Source. ALBA calls for synchrotron beamtime.
[14/04/2021—18/04/2021] Phase stability of hydrated magnesium carbonates at high pressures and temperatures. The role of water: Nesquihonite MgCO₃x3H₂O and lansfordite MgCO₃x5H₂O minerals (2020084419)

ALBA-CELLS Synchrotron Light Source. ALBA calls for synchrotron beamtime.
[04/06/2020—10/06/2020] Phase stability of carbonates at high pressures and temperatures. II. Ankerite CaFe(CO₃)₂ and alstonite CaBa(CO₃)₂ minerals (2019093741)

ALBA-CELLS Synchrotron Light Source. ALBA calls for synchrotron beamtime.
[01/11/2020—14/3/2021] Pressure-temperature phase diagram and free energy landscape of carbon dioxide (QS-2020-3-0013)

Spanish Supercomputing Network (RES). Computer resources at Calendula and technical support provided by SCAYLE. Resource allocation (3rd period, 2020).
[01/01/2019—31/12/2021] MALTA-Consolider team (RED2018-102612-T)

Spanish Ministerio de Ciencia e Innovación and Agencia Estatal de Investigación (AEI). Acciones de investigación - redes de dinamización.
[01/01/2019—31/12/2021] Phase stability and reactivity of carbon dioxide and carbonates at high pressure and high temperature conditions (HP-HT-CO2Syst/PGC2018-097520-A-I00)

Spanish Ministerio de Ciencia e Innovación and Agencia Estatal de Investigación (AEI). Proyectos de I+D de Generación de Conocimiento 2018.
[23/03/2019—25/03/2019] Phase stability of Earth's compositionally relevant carbonates at high pressures and temperatures (2018082948)

ALBA-CELLS Synchrotron Light Source. ALBA calls for synchrotron beamtime.
[01/01/2018—31/12/2021] Advanced materials for the efficient use of energy, EFIMAT (PROMETEO/2018/123)

Generalitat Valenciana. PROMETEO grants.
[01/05/2018—30/04/2023] Ramón y Cajal fellowship (AOR) (RyC-2016-20301)

Spanish Ministerio de Economía, Industria y Competitividad and Agencia Estatal de Investigación (AEI).
[01/02/2016—30/04/2021] Ramón y Cajal fellowship (DSP) (RyC-2014-15643)

Spanish Ministerio de Economía, Industria y Competitividad and Agencia Estatal de Investigación (AEI).

Research

Open Positions

[01/2023] Postdoctoral Position Open at the University of Valencia (Spain)

A 2-year (1+1) postdoctoral position is open at the Extreme Conditions lab (University of Valencia, Spain). Project: experimental study of the phase relations in carbonates and the adsorption of CO2 in silica zeolites at high-pressure high-temperature conditions. Click for more info.

News

[01/2021] Our work on melting in Niobium has been published in Nature Communications Materials!

Using a combination of high-pressure high-temperature experimental techniques and computational methods, the challenging melting curve of elemental niobum was determined for the first time.

[01/2021] Welcome to our website!

The materials under extreme conditions research group is dedicated to researching the behavior of materials under extreme conditions of pressure and temperature.

Projects

Dense carbonates

Structural systematics of minerals and metals

Molecular materials

Collaborations

Publications

2023

48. Phase stability of stress-sensitive Ag2CO3 silver carbonate at high pressures and temperatures

Santamaría-Pérez, D., Pavic, L., Chuliá-Jordán, C., Ruiz-Fuertes, J., Popescu, C., Otero-de-la-Roza, A. Solid State Sciences, 135 (2023) 107068.

47. High-pressure experimental and DFT structural studies of aurichalcite mineral

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Oliva, R., Popescu, C. Minerals 13 (2023) 619

46. Structural behavior of minrecordite carbonate mineral upon compression: effect of Mg-Zn chemical substitution in dolomite-type compounds

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Pellicer-Porres, J., Popescu, C. ACS Omega 8 (2023) 10403

45. High-pressure structural phase transition on Bi14MoO24

Botella, P., Santamaria-Perez, D., Otero-de-la-Roza, A., Oliva, R., Achary, S.N., Popescu, C., Errandonea, D. Journal of Physics and Chemistry of Solids 182 (2023) 111598

44. Joint experimental and theoretical study of bulk Y2O3 at high pressure

Pereira, A.L.J., Sans, J. A., Gomis, O., Santamaría-Pérez, D., Ray, S. Godoy-Jr, A., da Silva-Sobrinho, A.S., Rodríguez-Hernández, P., Muñoz, A., Popescu, C., Manjón, F.J. Resutls in Physics 13 (2023) 619

43. Optical absorption of defect chalcopyrite and defect stannite ZnGa2Se4 under high pressure

Gomis, O., Vilaplana, R., Pérez-González, E., Ruiz-Fuertes, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D., Segura, A., Santamaría-Pérez, D., Alonso-Gutiérrez, P., Sanjuan, M. L., Tiginyanu, I. M., Ursaki, V. V., Manjón, F. J. Journal of Alloys and Compounds 939 (2023) 168733

42. Accurate and efficient polymorph energy ranking with XDM-corrected hybrid DFT

Price, A. J. A., Mayo, R. A., Otero-de-la-Roza, A., Johnson, E. R. CrystEngComm 25 (2023) 953-960

41. XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy

Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R. Chemical Science 14 (2023) 1252-1262

2022

40. Phase stability and dense polymorph of the BaCa(CO3)2 barytocalcite carbonate

Chuliá-Jordán, C., Santamaría-Pérez, D., González-Platas, J., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Popescu, C. Scientific Reports, 12 (2022) 7413

39. Pressure-induced phase transition and band gap decrease in semiconducting β-Cu2>V2O7

Turnbull, R., González-Platas, J., Rodríguez, F., Liang, A., Popescu, C., He, Z., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D. Inorganic Chemistry 61 (2022) 3697–3707.

38. Lattice dynamics of zircon-type NdVO4 and scheelite-type PrVO4 under high-pressure

Marqueño, T., Pellicer-Porres, J. Errandonea, D. Santamaría-Pérez, D., Martínez-García, D. Rodríguez-Hernández, P. Muñoz, A. Nieves-Pérez, I., Achary, S. N., Bettinelli, M. Journal of Physics: Condensed Matter, 34 (2022) 025404.

37. Competing dynamical and lattice instabilities in RVO4 rare-earth vanadium oxides under high pressure

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A. Physical Review Materials 6 (2022) L060601

36. Minimal basis set Hartree-Fock corrected with atom centered potentials for molecular crystal modeling and crystal structure prediction

Tuca, E., DiLabio, G. A., Otero-de-la-Roza, A. Journal of Chemical Information and Modeling 62 (2022) 4107-4121

35. A density-functional benchmark of vibrational free-energy corrections for molecular crystal polymorphism

Weatherby, J. A., Rumson, A. F., Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R. Journal of Chemical Physics 156 (2022) 114108

2021

34. Crystal structure of BaCa(CO3)2 alstonite carbonate and its phase stability upon compression

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., Popescu, C. ACS Earth and Space Chemistry, 5 (2021) 1130-1139.

33. Compressibility and phase stability of iron-rich ankerite

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., and Popescu, C. Minerals, 11 (2021) 607.

32. Transition path to a dense efficient-packed port-delafossite phase. Crystal structure and evolution of the chemical bonding

Chulia-Jordan, R., Santamaría-Pérez, D., Pellicer-Porres, J., Otero-de-la-Roza, A., Martinez-Garcia, D., Garcia-Domene, B., Gomis, O., Sans, J. A., Vanaja, K. A., Asha, A. S., and Popescu, C. Journal of Alloys and Compounds, 867 (2021) 159012.

31. Temperature and pressure-induced strains in anhydrous iron trifluoride polymorphs

Recio-Poo, M., Lobato, A., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., Arroyo de Dompablo, M. E., and Recio, J. M. Physical Chemistry Chemical Physics, 23 (2021) 2825-2835.

30. Controlling the off-center positions of anions through thermodynamics and kinetics in flexible perovskite-like materials

Lobato, A., Recio-Poo, M., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., and Recio, J. M. Physical Chemistry Chemical Physics, 23 (2021) 4491-4499.

29. Structural, vibrational and electronic properties of α'-Ga2S3 under compression

Gallego-Parra, S., Vilaplana, R., Lora da Silva, E., Otero-de-la-Roza, A., Rodríguez-Hernández, P., Muñoz, A., Sans, J. A., Cuenca-Gotor, V. P., Ibáñez, J., Popescu, C., and Manjón, F. J. Physical Chemistry Chemical Physics, 23 (2021) 6841-6862.

28. Single-crystal elastic and thermodynamic properties of γ-LiAlO2

Haussühl, H., Bayarjargal, L., and Ruiz-Fuertes, J. Journal of Applied Physics, 129 (2021) 145108.

27. Polymorphism of praseodymium orthovanadate under high pressure

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Martinez-Garcia, D., Bandiello, E., Rodriguez-Hernandez, P., Muñoz, A., Achary, S. N., and Popescu, C. Physical Review B, 103 (2021) 134113.

26. Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb2O3

Sans, J. A., Pereira, A. L. D., Manjón, F. J., Ruiz-Fuertes, J., Popescu, C., Muñoz, A., Rodríguez-Hernández, P., Pellicer-Porres, J., Cuenca-Gotor, V. P., Contreras-García, J., Ibáñez, J., and Monteseguro, V. Dalton Transactions, 50 (2021) 5493.

25. Role of rare earth sites and vacancies in the anomalous compression of modulated scheelite tungstates RE2(WO4)3

Prado Sabalisck, N., Gil-de-Cos, G., González-Silgo, C., Guzmán-Afonso, C., Lavín, V., López-Solano, J., Martín-Mateos, I. T., Mestres, L., Mujica, A., Santamaría-Pérez, D., Eulalio Torres, M., Vendrell, X. Physical Review Materials 5 (2021) 123601.

24. Experimental and computational evidence for a stabilising C-Cl(lone-pair)...π(chelate-ring) interaction

Tan, S. L., Lee, S. M., Lo, K. M., Otero-de-la-Roza, A., and Tiekink, E. R. T. CrystEngComm, 23 (2021) 119-130.

2020

23. Phase stability of natural Ni0.75Mg0.22Ca0.03CO3 gaspeite mineral at high pressure and temperature

Chuliá-Jordán, R., Santamaría-Pérez, D., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Marqueño, T., Gomis, O., MacLeod, S., and Popescu, C. Journal of Physical Chemistry C, 124 (2020) 19781-19792.

22. Structural and vibrational behavior of cubic Cu1.80(3)Se cuprous selenide, berzelianite, under compression

Chuliá-Jordán, R., Santamaría-Pérez, D., Pereira, A. L. J., García-Domenea, B., Vilaplana, R., Sans, J. A., Martínez-García, D., Morales-García, A., Popescu, C., Muehle, C., Jansen, M., Manjón, F. J. Journal of Alloys and Compounds, 830 (2020) 154646.

21. Interplay between local structure, vibrational and electronic properties on CuO under pressure

Cuartero, V., Monteseguro, V., Otero-de-la-Roza, A., El Idrissi, M., Mathon, O., Shinmei, T., Irifune, T., and Sanson, A. Physical Chemistry Chemical Physics, 22 (2020) 24299-24309.

20. Pressure-induced amorphization of the Y3Ga5O12 garnet studied to 1 Mbar

Monteseguro, V., Ruiz-Fuertes, J., Berkowski, M., and Garbarino, G. Journal of Alloys and Compounds, 830 (2020) 154678.

19. Experimental and theoretical confirmation of an orthorhombic phase transition in niobium at high pressure and temperature

Errandonea, D., Burakovsky, L., Preston, D.L., MacLeod, S.G., Santamaría-Pérez, D., Chen, S., Cynn, H., Simak, S.I., McMahon, M.I., Proctor, J.E., and Mezouar, M. Communications Materials, 1 (2020) 1-11.

18. Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries

A 2-year (1+1) postdoctoral position is open at the Extreme Conditions lab (University of Valencia, Spain). Project: experimental study of the phase relations in carbonates and the adsorption of CO₂ in silica zeolites at high-pressure high-temperature conditions. Click for more info.

48. Phase stability of stress-sensitive Ag₂CO₃ silver carbonate at high pressures and temperatures

Santamaría-Pérez, D., Pavic, L., Chuliá-Jordán, C., Ruiz-Fuertes, J., Popescu, C., Otero-de-la-Roza, A.
Solid State Sciences, 135 (2023) 107068.

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Oliva, R., Popescu, C.
Minerals 13 (2023) 619

Santamaría-Pérez, D., Chuliá-Jordán, R., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Pellicer-Porres, J., Popescu, C.
ACS Omega 8 (2023) 10403

45. High-pressure structural phase transition on Bi₁₄MoO₂₄

Botella, P., Santamaria-Perez, D., Otero-de-la-Roza, A., Oliva, R., Achary, S.N., Popescu, C., Errandonea, D.
Journal of Physics and Chemistry of Solids 182 (2023) 111598

44. Joint experimental and theoretical study of bulk Y₂O₃ at high pressure

Pereira, A.L.J., Sans, J. A., Gomis, O., Santamaría-Pérez, D., Ray, S. Godoy-Jr, A., da Silva-Sobrinho, A.S., Rodríguez-Hernández, P., Muñoz, A., Popescu, C., Manjón, F.J.
Resutls in Physics 13 (2023) 619

43. Optical absorption of defect chalcopyrite and defect stannite ZnGa₂Se₄ under high pressure

Gomis, O., Vilaplana, R., Pérez-González, E., Ruiz-Fuertes, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D., Segura, A., Santamaría-Pérez, D., Alonso-Gutiérrez, P., Sanjuan, M. L., Tiginyanu, I. M., Ursaki, V. V., Manjón, F. J.
Journal of Alloys and Compounds 939 (2023) 168733

Price, A. J. A., Mayo, R. A., Otero-de-la-Roza, A., Johnson, E. R.
CrystEngComm 25 (2023) 953-960

Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R.
Chemical Science 14 (2023) 1252-1262

40. Phase stability and dense polymorph of the BaCa(CO₃)₂ barytocalcite carbonate

Chuliá-Jordán, C., Santamaría-Pérez, D., González-Platas, J., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Popescu, C.
Scientific Reports, 12 (2022) 7413

39. Pressure-induced phase transition and band gap decrease in semiconducting β-Cu₂>V₂O₇

Turnbull, R., González-Platas, J., Rodríguez, F., Liang, A., Popescu, C., He, Z., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D.
Inorganic Chemistry 61 (2022) 3697–3707.

38. Lattice dynamics of zircon-type NdVO₄ and scheelite-type PrVO₄ under high-pressure

Marqueño, T., Pellicer-Porres, J. Errandonea, D. Santamaría-Pérez, D., Martínez-García, D. Rodríguez-Hernández, P. Muñoz, A. Nieves-Pérez, I., Achary, S. N., Bettinelli, M.
Journal of Physics: Condensed Matter, 34 (2022) 025404.

37. Competing dynamical and lattice instabilities in RVO₄ rare-earth vanadium oxides under high pressure

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Rodríguez-Hernández, P., Muñoz, A.
Physical Review Materials 6 (2022) L060601

Tuca, E., DiLabio, G. A., Otero-de-la-Roza, A.
Journal of Chemical Information and Modeling 62 (2022) 4107-4121

Weatherby, J. A., Rumson, A. F., Price, A. J. A., Otero-de-la-Roza, A., Johnson, E. R.
Journal of Chemical Physics 156 (2022) 114108

34. Crystal structure of BaCa(CO₃)₂ alstonite carbonate and its phase stability upon compression

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., Popescu, C.
ACS Earth and Space Chemistry, 5 (2021) 1130-1139.

Chulia-Jordan, R., Santamaría-Pérez, D., Ruiz-Fuertes, J., Otero-de-la-Roza, A., and Popescu, C.
Minerals, 11 (2021) 607.

Chulia-Jordan, R., Santamaría-Pérez, D., Pellicer-Porres, J., Otero-de-la-Roza, A., Martinez-Garcia, D., Garcia-Domene, B., Gomis, O., Sans, J. A., Vanaja, K. A., Asha, A. S., and Popescu, C.
Journal of Alloys and Compounds, 867 (2021) 159012.

Recio-Poo, M., Lobato, A., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., Arroyo de Dompablo, M. E., and Recio, J. M.
Physical Chemistry Chemical Physics, 23 (2021) 2825-2835.

Lobato, A., Recio-Poo, M., Otero-de-la-Roza, A., Salvadó Sánchez, M. A., and Recio, J. M.
Physical Chemistry Chemical Physics, 23 (2021) 4491-4499.

29. Structural, vibrational and electronic properties of α'-Ga₂S₃ under compression

Gallego-Parra, S., Vilaplana, R., Lora da Silva, E., Otero-de-la-Roza, A., Rodríguez-Hernández, P., Muñoz, A., Sans, J. A., Cuenca-Gotor, V. P., Ibáñez, J., Popescu, C., and Manjón, F. J.
Physical Chemistry Chemical Physics, 23 (2021) 6841-6862.

28. Single-crystal elastic and thermodynamic properties of γ-LiAlO₂

Haussühl, H., Bayarjargal, L., and Ruiz-Fuertes, J.
Journal of Applied Physics, 129 (2021) 145108.

Marqueño, T., Errandonea, D., Pellicer-Porres, J., Santamaría-Pérez, D., Martinez-Garcia, D., Bandiello, E., Rodriguez-Hernandez, P., Muñoz, A., Achary, S. N., and Popescu, C.
Physical Review B, 103 (2021) 134113.

26. Unveiling the role of the lone electron pair in sesquioxides at high pressure: compressibility of β-Sb₂O₃

Sans, J. A., Pereira, A. L. D., Manjón, F. J., Ruiz-Fuertes, J., Popescu, C., Muñoz, A., Rodríguez-Hernández, P., Pellicer-Porres, J., Cuenca-Gotor, V. P., Contreras-García, J., Ibáñez, J., and Monteseguro, V.
Dalton Transactions, 50 (2021) 5493.

25. Role of rare earth sites and vacancies in the anomalous compression of modulated scheelite tungstates RE₂(WO₄)₃

Prado Sabalisck, N., Gil-de-Cos, G., González-Silgo, C., Guzmán-Afonso, C., Lavín, V., López-Solano, J., Martín-Mateos, I. T., Mestres, L., Mujica, A., Santamaría-Pérez, D., Eulalio Torres, M., Vendrell, X.
Physical Review Materials 5 (2021) 123601.

Tan, S. L., Lee, S. M., Lo, K. M., Otero-de-la-Roza, A., and Tiekink, E. R. T.
CrystEngComm, 23 (2021) 119-130.

23. Phase stability of natural Ni_0.75Mg_0.22Ca_0.03CO₃ gaspeite mineral at high pressure and temperature

Chuliá-Jordán, R., Santamaría-Pérez, D., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Marqueño, T., Gomis, O., MacLeod, S., and Popescu, C.
Journal of Physical Chemistry C, 124 (2020) 19781-19792.

22. Structural and vibrational behavior of cubic Cu_1.80(3)Se cuprous selenide, berzelianite, under compression

Chuliá-Jordán, R., Santamaría-Pérez, D., Pereira, A. L. J., García-Domenea, B., Vilaplana, R., Sans, J. A., Martínez-García, D., Morales-García, A., Popescu, C., Muehle, C., Jansen, M., Manjón, F. J.
Journal of Alloys and Compounds, 830 (2020) 154646.

Cuartero, V., Monteseguro, V., Otero-de-la-Roza, A., El Idrissi, M., Mathon, O., Shinmei, T., Irifune, T., and Sanson, A.
Physical Chemistry Chemical Physics, 22 (2020) 24299-24309.

20. Pressure-induced amorphization of the Y₃Ga₅O₁₂ garnet studied to 1 Mbar

Monteseguro, V., Ruiz-Fuertes, J., Berkowski, M., and Garbarino, G.
Journal of Alloys and Compounds, 830 (2020) 154678.

Errandonea, D., Burakovsky, L., Preston, D.L., MacLeod, S.G., Santamaría-Pérez, D., Chen, S., Cynn, H., Simak, S.I., McMahon, M.I., Proctor, J.E., and Mezouar, M.
Communications Materials, 1 (2020) 1-11.

Otero-de-la-Roza, A. and Johnson, E. R.
Journal of Chemical Physics, 153 (2020) 054121.

17. Comparative study of the high-pressure behavior of ZnV₂O₆, Zn₂V₂O₇, and Zn₃V₂O₈

Díaz-Anichtchenko, D., Santamaría-Pérez, D., Marqueño, T., Pellicer-Porres, J., Ruiz-Fuertes, J., Ribes, R., Ibañez, J., Achary, S.N., Popescu, C., and Errandonea, D.
Journal of Alloys and Compounds, 837 (2020) 155505.

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Journal of Chemical Theory and Computation, 15 (2019) 4933-4944.

Otero-de-la-Roza, A. and DiLabio, G. A.
Journal of Chemical Theory and Computation, 16 (2020) 4176-4191.

Tan, Y. S., Otero-de-la-Roza, A., Jotani, M. M., Tiekink, E. R. T.
Crystal Growth and Design, 20 (2020) 3272-3283.

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Journal of Physical Chemistry Letters, 11 (2020) 2298-2302.

Otero-de-la-Roza, A., LeBlanc, L. M., and Johnson, E. R.
Physical Chemistry Chemical Physics, 22 (2020) 8266-8276.

E. Aprà et al.
Journal of Chemical Physics, 152 (2020) 184102.

Friedrich, A., Collings, I. E., DziubekKamil, K. F., Dziubek, F., Fanetti, S., Radacki, K., Ruiz-Fuertes, J., Pellicer-Porres, J., Hanfland, M., Sieh, D., Bini, R., Clark, S. J., and Marder, T. B.
Journal of the American Chemical Society, 142 (2020) 18907-18923.

9. Pressure and temperature effects on low-density Mg₃Ca(CO₃)₄ huntite carbonate

Santamaría-Pérez, D., Otero-de-la-Roza, A., Ruiz-Fuertes, J., Chuliá-Jordán, R., Marqueño, T., MacLeod, S., and Popescu, C.
Journal of Physical Chemistry C, 124 (2019), 1077-1087.

Chuliá-Jordán, R., Santamaría-Pérez, D., Marqueño, T., Ruiz-Fuertes, J. and Daisenberger, D.
Crystals, 9 (2019) 676.

Santamaría-Perez, D., Ruiz-Fuertes, J., Peña-Alvarez, M., Chuliá-Jordán, R., Marqueño, T., Zimmer, D., Gutiérrez-Cano, V., MacLeod, S., Gregoryanz, E., Popescu, C. and Rodríguez-Hernández, P., and Muñoz, A.
Scientific Reports, 9 (2019), 1-11.

6. Reversible tuning of Ca nanoparticles embedded in a superionic CaF₂ matrix

Ruiz-Fuertes, J., Ibáñez, J., Monteseguro, V., Alencar, I., and Cazorla, C.
Journal of Physical Chemistry C 123 (2019) 19945-19951.

5. High pressure theoretical and experimental analysis of the bandgap of BaMoO₄, PbMoO₄, and CdMoO₄

Monteseguro, V., Ruiz-Fuertes, J., Contreras-García, J., Rodríguez-Hernández, P., Muñoz, A., Errandonea, D.
Applied Physics Letters 115 (2019) 012102.

4. Experimental and theoretical study of SbPO₄ under compression

Errandonea, D., MacLeod, S.G., Burakovsky, L., Santamaría-Pérez, D., Proctor, J.E., Cynn, H., and Mezouar, M.
Physical Review B, 100 (2019) 094111.

Otero-de-la-Roza, A., and Johnson, E. R.
Journal of Physical Chemistry A, 124 (2020) 353-361.

Giordano, N., Afanasjevs, S., Beavers, C. M., Hobday, C. L., Kamenev, K. V., O'Bannon, E. F., Ruiz-Fuertes, J., Teat, S. J., Valiente, R., and Parsons, S.
Molecules, 24 (2019) 2018.

[14/04/2021—18/04/2021] Phase stability of hydrated magnesium carbonates at high pressures and temperatures. The role of water: Nesquihonite MgCO₃x3H₂O and lansfordite MgCO₃x5H₂O minerals (2020084419)

[04/06/2020—10/06/2020] Phase stability of carbonates at high pressures and temperatures. II. Ankerite CaFe(CO₃)₂ and alstonite CaBa(CO₃)₂ minerals (2019093741)