Vidvuds Ozolins
· Tom Steyer & Kat Taylor ProfessorYale University · Materials Science
Active 1991–2025
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About
Vidvuds Ozolins is a Professor of Applied Physics & Materials Science at Yale University, with additional appointments in Applied & Computational Mathematics and Mechanical Engineering. His research interests are centered on first-principles computational modeling of high-performance materials, utilizing and developing theoretical methods for quantum mechanical calculations based on density functional theory (DFT) and beyond. His work incorporates modern statistical simulation methods such as Monte Carlo, molecular dynamics, and path integral molecular dynamics, with a focus on integrating recent advances in applied mathematics and machine learning to create rigorous, efficient, and highly automated high-throughput methods for materials design and discovery. His research topics include high-performance materials for energy storage and generation, thermodynamic and structural properties of solids at high temperatures, spin liquid materials for topological quantum computing, electron and phonon transport in bulk and nanostructured materials, thermoelectric phenomena, and mathematical approaches for solving partial differential equations in quantum mechanics and materials science. Ozolins has contributed to the development of novel computational techniques and has been involved in patenting methods related to thermoelectric materials. He holds a Ph.D. from the KTH Royal Institute of Technology and is recognized for his significant contributions to the field of materials science…
Research topics
- Condensed matter physics
- Physics
- Optics
- Thermodynamics
- Materials science
- Quantum mechanics
Selected publications
Physical Review Letters · 2020 · 200 citations
We investigate the microscopic mechanisms of ultralow lattice thermal conductivity (κ_{l}) in Tl_{3}VSe_{4} by combining a first principles density functional theory based framework of anharmonic lattice dynamics with the Peierls-Boltzmann transport equation for phonons. We include contributions of the three- and four-phonon scattering processes to the phonon lifetimes as well as the temperature dependent anharmonic renormalization of phonon energies arising from an unusually strong quartic anha…
Physical Review Letters · 2020 · 144 citations
Materials based on cubic tetrahedrites (Cu_{12}Sb_{4}S_{13}) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly temperature-independent lattice thermal conductivity (κ_{L}). We explain the microscopic origin of the glasslike κ_{L} in Cu_{12}Sb_{4}S_{13} by explicitly treating anharmonicity up to quartic terms for both phonon energies and phonon scattering rates. We show that the strongly unstable phonon modes associated with trigonall…
Compressive sensing lattice dynamics. I. General formalism
Physical review. B./Physical review. B · 2019-11-20 · 125 citations
articleOpen accessSenior authorAnharmonic vibrational effects in solids, although essential for the finite-temperature properties, remain difficult to model via first-principles calculations. The authors detail a systematic information-theory based approach: compressive sensing lattice dynamics. The conventional lattice dynamics theory is recast into a form, suited for complex multicomponent compounds with large unit cells. With $L$1 regularization, the anharmonic force constants can be obtained efficiently using modest sets…
ACS Applied Nano Materials · 2018-08-22 · 52 citations
articleHerein we report the wafer-scale synthesis of thin-film black arsenic–phosphorus (b-AsP) alloys via two-step solid-source molecular beam deposition (MBD) and subsequent hermetic thermal annealing. We characterize our thin films with a variety of compositional and structural metrology techniques. X-ray photoelectron spectroscopy and energy dispersive spectroscopy determine compositions of As0.78P0.22 for our thin films, while X-ray reflectivity measurements indicate film thicknesses of 6–9 nm. Hi…
Physical Review Applied · 2019-02-07 · 46 citations
articleOpen accessSenior authorWhile highly conductive, intermetallic compounds are typically poor thermoelectrics, due to a small Seebeck coefficient. $B20$-type CoSi, however, exhibits an anomalously large, negative Seebeck coefficient. First-principles calculations reveal the underlying reason to be the strong energy dependence of carrier lifetimes due to phonon scattering, which leads to effective energy filtering of holes and low-energy electrons. The phenomenon originates from a band structure with both heavy and massle…
Recent grants
NSF · $255k · 2004–2008
NSF · $309k · 2017–2020
Ab Initio Approaches to Martensitic Transformations in Metallic Alloys
NSF · $300k · 2011–2015
Frequent coauthors
- 60 shared
Chris Wolverton
Northwestern University
- 40 shared
Fei Zhou
Lawrence Livermore National Laboratory
- 36 shared
Eric H. Majzoub
University of Missouri–St. Louis
- 28 shared
Yi Xia
- 26 shared
Mark Asta
University of California, Berkeley
- 23 shared
Alex Zunger
University of Colorado Boulder
- 17 shared
Feng‐Chuan Chuang
- 17 shared
Christopher Wolverton
Education
- 1990
Ph.D., Physics
Yale University
- 1986
M.S., Physics
Yale University
- 1983
B.S., Physics
University of Latvia
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