Research in my group is devoted to quantum mechanical studies of materials. We address electronic, structural, and vibrational properties from a fundamental and inter-related perspective. We particularly study effects of pressure and temperature, which expands our insights on materials properties and helps us to assess more realistically and improve the accuracy of methods used in computational materials research.
Our research consists in development and application of computational methods. Some methods we pioneered are: Born-Oppenheimer molecular dynamics (MD), ab initio variable-cell shape MD, ab initio MD with Mermin functional, implementation of quasiharmonic approximation (QHA) for free energy calculations and investigations of thermodynamics properties, numerical and semi-analytical methods for thermoelasticity, thermodynamics of spin crossover in dilute solid solutions, ab initio investigation of phonon quasi-particle properties and their use in calculations of anharmonic effects and heat transport. Currently, I have been using evolutionary algorithms for structural search, property optimization, and “core-potential” dataset development. These methods are applied in the following areas:
Mineral physics: thermodynamics, thermoelastic, and seismic properties of mantle minerals and their aggregates (rocks); pressure and temperature induced spin crossover in iron-bearing minerals; investigations of the thermo-chemical state of the lower mantle; state and consequences of H2O in nominally anhydrous minerals; isotope fractionation; search for and characterization of multi-Mbar phases likely in terrestrial exoplanets.
H2O-ice: structural transitions including amorphization; hydrogen order-disorder transitions; anharmonicity and H-bond symmetrization; multi-Mbar states of H-O solids.
Complex oxides: spin crossover in cobaltites, defects in rare earth titanites, anharmonicity in perovskite oxides, polarons in transition metal oxides.
I collaborate extensively with Earth scientists - seismologists, geodynamicists, petrologists, rock mechanics scientists - and experimental and theoretical condensed matter physicists and chemists.
- Fellow of the American Physical Society
- Fellow of the American Geophysical Union
- Fellow of the Mineralogical Society of America
- Fellow of the American Association for Advancement of Science
- Fellow of the American Academy of Arts and Sciences
- 2008 Alexander von Humboldt Award for Senior US Scientists
- 2008 Japan Society for Promotion of Science Fellowship
- Mineralogy of the deep mantle—the post-perovskite phase and its geophysical significance. K. Hirose, T. Lay, R. M. Wentzcovitch, and D. A. Yuen. Treatise in Geophysics 2, 85-115 (2015).
- Spin crossover in ferropericlase and lateral heterogeneities in the Earth’s lower mantle. Z.-Q. Wu and R. Wentzcovitch. Proc. Nat. Acad. Sci. USA 111, 10468-10472 (2014).
- Phonon quasi-particles and anharmonic free energy in complex systems. D.-B. Zhang, T. Sun, and R. M. Wentzcovitch. Phys. Rev. Lett. 24, 058501 (2014).
- Adaptive genetic algorithm for crystal structure prediction. S. Q. Wu, M. Ji, C. Z. Wang, M. C. Nguye, X. Zhao, K. Umemoto, R. M. Wentzcovitch, and K. M. Ho. J. Phys.: Condens. Matter 26, 035402 (2014).
- Accurate projected augmented wave (PAW) datasets for rare-earth elements (Re=La-Lu). M. Topsakal and R. Wentzcovitch. Comp. Mat. Sc. 95, 263-272 (2014).
- High temperature stabilization of cubic CaSiO3-perovskite at lower mantle pressures. T. Sun, Dong-Bo Zhang, and R. M. Wentzcovitch. Phys. Rev. B. 89, 094109 (2014).
- Elastic anomalies in a spin-crossover system: ferropericlase at lower mantle conditions. Z. Wu, J. F. Justo, and R. Wentzcovitch. Phys. Rev. Lett. 110, 228501 (2013).
- Mantle dynamics with pressure- and temperature-dependent thermal expansivity and conductivity. N. Tosi, D. A. Yuen, N. de Koker, and R. M. Wentzcovitch. Phys. Earth & Planet. Int. 217, 48–58 (2013).
- Ferromagnetic insulating state in tensile strained LaCoO3 thin films. H. Hsu, P. Blaha, and R. M. Wentzcovitch. Phys. Rev. B 85, 140404 (2012).
- Direct Determination of Electric Current in Born-Oppenheimer Molecular Dynamics. T. Sun and R. Wentzcovitch. Chem. Phys. Lett. 554, 15-19 (2012).