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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 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…
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…