345 citations · 5.8k across the 97 of their papers we have counts for
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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…
Electronic and piezoelectric properties of BN nanotubes from hybrid density functional method
H. J. Xiang, Z. Y. Chen, Jinlong Yang
The electronic and piezoelectric properties of the boron nitride (BN) nanotubes are investigated with the hybrid density functional (B3LYP) method. We first study bulk h-BN and BN…
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…