401 citations · 2.8k across the 29 of their papers we have counts for
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A Unified Understanding of Minimum Lattice Thermal Conductivity
Yi Xia, Dale Gaines, Jiangang He +4
We propose a first-principles model of minimum lattice thermal conductivity () based on a unified theoretical treatment of thermal transport in crystals and gl…
Optimal Band Structure for Thermoelectrics with Realistic Scattering and Bands
Junsoo Park, Yi Xia, Vidvuds Ozoliņš +1
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified ban…
Microscopic Mechanisms of Glass-Like Lattice Thermal Transport in Cubic CuSbS Tetrahedrites
Yi Xia, Vidvuds Ozolins, Chris Wolverton
Materials based on cubic tetrahedrites (CuSbS) are useful thermoelectrics with unusual thermal and electrical transport properties, such as very low and nearly…
High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
Junsoo Park, Yi Xia, Alex Ganose +2
We report first-principles density-functional study of electron-phonon interactions and thermoelectric transport properties of full-Heusler compounds SrBiAu and SrSbAu.…
Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
Yi Xia, Junsoo Park, Vidvuds Ozoliņš +1
Electron-phonon interaction (EPI) is presumably detrimental for thermoelectric performance in semiconductors because it limits carrier mobility. Here we show that enhanced EPI with…
Thermoelectric Alchemy: Designing A Chemical Analog to PbTe with Intrinsic High Band Degeneracy and Low Lattice Thermal Conductivity
Jiangang He, Yi Xia, S. Shahab Naghavi +2
Improving the figure of merit of thermoelectric materials requires simultaneously a high power factor and low thermal conductivity. An effective approach for increasing the po…
Compressive sensing lattice dynamics. II. Efficient phonon calculations and long-range interactions
Fei Zhou, Babak Sadigh, Daniel Aberg +2
We apply the compressive sensing lattice dynamics (CSLD) method to calculate phonon dispersion for crystalline solids. While existing methods such as frozen phonon, small displacem…
Ultralow Thermal Conductivity in Full-Heusler Semiconductors
Jiangang He, Maximilian Amsler, Yi Xia +6
Semiconducting half- and, to a lesser extent, full-Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors.…
Non-Grotthuss Proton Diffusion Mechanism in Tungsten Oxide Dihydrate from First-Principles Calculations
Hao Lin, Fei Zhou, Chi-Ping Liu +1
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced prot…
Lattice anharmonicity and thermal conductivity from compressive sensing of first-principles calculations
Fei Zhou, Weston Nielson, Yi Xia +1
First-principles prediction of lattice thermal conductivity of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances…
Compressed Wannier modes found from an regularized energy functional
Farzin Barekat, Ke Yin, Russel E. Caflisch +3
We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier…
Cluster expansion made easy with Bayesian compressive sensing
Lance J Nelson, Vidvuds Ozolins, Shane Reese +2
Long-standing challenges in cluster expansion (CE) construction include choosing how to truncate the expansion and which crystal structures to use for training. Compressive sensing…
Compressive sensing as a new paradigm for model building
Lance J. Nelson, Fei Zhou, Gus L. W. Hart +1
The widely-accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is…
First-principles study of phase stability of Gd-doped EuO and EuS
J. M. An, S. V. Barabash, V. Ozolins +2
Phase diagrams of isoelectronic EuGdO and EuGdS quasi-binary alloy systems are constructed using first-principles calculations combined with the standard…
First-Principles Theory of Competing Order Types, Phase Separation, and Phonon Scattering in Thermoelectric Pb-Sb-Ag-Te Alloys
S. V. Barabash, V. Ozolins, C. Wolverton
Using a first-principles cluster expansion, we shed light on the solid-state phase diagram and structure of the recently discovered high-performance thermoelectrics, Pb-Ag-Sb-Te al…
Thermodynamic guidelines for the prediction of hydrogen storage reactions and their application to destabilized hydride mixtures
Donald J. Siegel, C. Wolverton, V. Ozolins
We propose a set of thermodynamic guidelines aimed at facilitating more robust screening of hydrogen storage reactions. The utility of the guidelines is illustrated by reassessing…
Reaction energetics and crystal structure of Li4BN3H10 from first principles
Donald J. Siegel, C. Wolverton, V. Ozolins
Using density functional theory we examine the crystal structure and the finite-temperature thermodynamics of formation and dehydrogenation for the new quaternary hydride Li4BN3H10…
Effects of anharmonic strain on phase stability of epitaxial films and superlattices: applications to noble metals
V. Ozolins, C. Wolverton, Alex Zunger
Epitaxial strain energies of epitaxial films and bulk superlattices are studied via first-principles total energy calculations using the local-density approximation. Anharmonic eff…
Cu-Au, Ag-Au, Cu-Ag and Ni-Au intermetallics: First-principles study of phase diagrams and structures
V. Ozolins, C. Wolverton, A. Zunger
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potentia…
Strain-induced shift in the elastically soft direction of epitaxially grown fcc metals
V. Ozolins, C. Wolverton, A. Zunger
The theory of epitaxial strain energy is extended beyond the harmonic approximation to account for large film/substrate lattice mismatch. We find that for fcc noble metals (i) dire…