189 citations · 485 across the 6 of their papers we have counts for
6 papers
Structural, electronic and magnetic properties of SrRuO under epitaxial strain
A. T. Zayak, X. Huang, J. B. Neaton +1
Using density functional theory within the local spin density approximation, structural, electronic and magnetic properties of SRO are investigated. We examine the magnitude of the…
First-principles study of symmetry lowering in relaxed BaTiO3/SrTiO3 superlattices
Karen Johnston, Xiangyang Huang, Jeffrey B. Neaton +1
The crystal structure and local spontaneous polarization of (BaTiO3)m/(SrTiO3)n superlattices is calculated using a first-principles density functional theory method. The in-plane…
First-principles thermodynamics of transition metals and alloys: W, NiAl, PdTi
Graeme J. Ackland, Xiangyang Huang, Karin M. Rabe
We apply the pseudopotential density functional perturbation theory approach along with the quasiharmonic approximation to calculate the thermal expansion of tungsten and two impor…
First-principles study of the structural energetics of PdTi and PtTi
Xiangyang Huang, Karin M. Rabe, Graeme J. Ackland
The structural energetics of PdTi and PtTi have been studied using first-principles density-functional theory with pseudopotentials and a plane-wave basis. We predict that in both…
Lattice instabilities of cubic NiTi from first principles
Xiangyang Huang, Claudia Bungaro, Vitaliy Godlevsky +1
The phonon dispersion relation of NiTi in the simple cubic B2 structure is computed using first-principles density-functional perturbation theory with pseudopotentials and a plane-…
Metal-insulator transition in VO: a Peierls-Mott-Hubbard mechanism
Xiangyang Huang, Weidong Yang, Ulrich Eckern
The electronic structure of VO is studied in the frameworks of local density approximation (LDA) and LDA+ to give a quantitative description of the metal-insulator (MI) tran…