722 citations · 1.4k across the 5 of their papers we have counts for
5 papers
Amorphous ZrO2 from Ab-initio molecular dynamics: Structural, electronic and dielectric properties
Xinyuan Zhao, Davide Ceresoli, David Vanderbilt
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-function…
First-principles Study of Electronic and Dielectric Properties of ZrO2 and HfO2
Xinyuan Zhao, David Vanderbilt
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and mon…
First-principles study of structural, vibrational and lattice dielectric properties of hafnium oxide
Xinyuan Zhao, David Vanderbilt
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory u…
Phonons and Lattice Dielectric Properties of Zirconia
Xinyuan Zhao, David Vanderbilt
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, wit…
Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
Ivo Souza, Richard M. Martin, Nicola Marzari +2
We have constructed maximally-localized Wannier functions for prototype structures of solid molecular hydrogen under pressure, starting from LDA and tight-binding Bloch wave functi…