136 citations · 367 across the 8 of their papers we have counts for
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Linear scaling calculation of band edge states and doped semiconductors
H. J. Xiang, Jinlong Yang, J. G. Hou +1
Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we p…
Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
H. J. Xiang, Zhenyu Li, W. Z. Liang +3
We have developed a linear scaling algorithm for calculating maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried o…
One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport
H. J. Xiang, Jinlong Yang, J. G. Hou +1
We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density…
Are fluorinated BN nanotubes n-type semiconductors?
H. J. Xiang, Jinlong Yang, J. G. Hou +1
The structural and electronic properties of fluorine (F)-doped BN nanotubes (BNNTs) are studied using density functional methods. Our results indicate that F atoms prefer to substi…
Electronic, Mechanical, and Piezoelectric Properties of ZnO Nanowires
H. J. Xiang, Jinlong Yang, J. G. Hou +1
Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO…
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…