136 citations · 341 across the 6 of their papers we have counts for
6 papers
A hard metallic material: Osmium Diboride
Z. Y. Chen, H. J. Xiang, Jinlong Yang +2
We calculate the structural and electronic properties of OsB2 using density functional theory with or without taking into account spin-orbit (SO) interaction. Our results show that…
Spin unrestricted linear scaling electronic structure theory and its application to magnetic carbon doped BN nanotubes
H. J. Xiang, W. Z. Liang, Jinlong Yang +2
We present an extension of density matrix based linear scaling electronic structure theory to incorporate spin degrees of freedom. When the spin multiplicity of the system can be p…
Half-Metallic Ferromagnetism in Transition-Metal Doped Boron Nitride Nanotubes
H. J. Xiang, Jinlong Yang, J. G. Hou +1
We have studied zig-zag boron nitride (BN) nanotubes doped with the Ni hexagonal-closepacked nanowire. The doped BN nanotubes are ferromagnetic metals with substantial magnetism. S…
Electron-Phonon Coupling in Boron-Doped Diamond Superconductor
H. J. Xiang, Zhenyu Li, Jinlong Yang +2
The electronic structure, lattice dynamics, and electron-phonon coupling of the boron-doped diamond are investigated using the density functional supercell method. Our results indi…
Geometrical, electronic and magnetic properties of NaCoO from first principles
Zhenyu Li, Jinlong Yang, J. G. Hou +1
We report a first-principles projector augmented wave (PAW) study on NaCoO. With the sodium ion ordered insulating phase being identified in experiments, pure density f…
First principles lattice dynamics of NaCoO
Zhenyu Li, Jinlong Yang, J. G. Hou +1
We report first principles linear response calculations on NaCoO. Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone for two geometries with differe…