Publications
Nondilute diffusion from first principles: Li diffusion in Li x TiS 2." Physical Review B 78 (2008): 104306.
"Surface atomic order of compound III-V semiconductor alloys at finite temperature." Physical Review B 80 (2009): 125315.
"Linking the electronic structure of solids to their thermodynamic and kinetic properties." Mathematics and computers in simulation 80 (2010): 1393-1410.
"Structural order-disorder transitions and phonon conductivity of partially filled skutterudites." Physical review letters 105 (2010): 265901.
"Systematic approach for determination of equilibrium atomic surface structure." Physical Review B 82 (2010): 165434.
"Configuring pnicogen rings in skutterudites for low phonon conductivity." Physical Review B 86 (2012): 195209.
"Considerations for surface reconstruction stability prediction on GaAs (001)." Physical Review B 87 (2013): 075320.
"Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles." Physical Review B 88 (2013): 214111.
"Surface reconstruction stability and configurational disorder on Bi-terminated GaAs (001)." Physical Review B 87 (2013): 035313.
"Designing the next generation high capacity battery electrodes." Energy & Environmental Science 7 (2014): 1760-1768.
"Elastic properties and stress-temperature phase diagrams of high-temperature phases with low-temperature lattice instabilities." Physical Review B 90 (2014): 224105.
"Low-temperature structural and transport anomalies in Cu 2 Se." Physical Review B 89 (2014): 195209.
"Phase stability analysis of the InAs/GaAs (001) wetting layer from first principles." Physical Review B 89 (2014): 205306.
"First-principles survey of the structure, formation energies, and transition levels of As-interstitial defects in InGaAs." Physical Review B 92 (2015): 045205.
"Effects of strain on the stability of tetragonal ZrO 2." Physical Review B 94 (2016): 054108.
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