345 citations · 5.8k across the 97 of their papers we have counts for
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A first principles study on the electronic and magnetic properties of BaKFeAs
Jun Dai, Zhenyu Li, Jinlong Yang +1
We report a systematic first-principles study on the recent discovered superconducting BaKFeAs systems ( = 0.00, 0.25, 0.50, 0.75, and 1.00). Previous theore…
Electronic structures of organic molecule encapsulated BN nanotubes under transverse electric field
Wei He, Zhenyu Li, Jinlong Yang +1
The electronic structures of boron nitride nanotubes (BNNTs) doped by different organic molecules under a transverse electric field were investigated via first-principles calculati…
Magnetism in Graphene Systems
Erjun Kan, Zhenyu Li, Jinlong Yang
Graphene has attracted a great interest in material science due to its novel electronic structrues. Recently, magnetism discovered in graphene based systems opens the possibility o…
Electronic Structures of SiC Nanoribbons
Lian Sun, Yafei Li, Zhenyu Li +5
Electronic structures of SiC nanoribbons have been studied by spin-polarized density functional calculations. The armchair nanoribbons are nonmagnetic semiconductor, while the zigz…
Steric Effect in Threshold Photoionization Dissociations of Serine Conformers
Shan Xi Tian, Jinlong Yang, Hai-Bei Li +3
Steric effect in the threshold dissociative ionizations of serine conformers [CH2OH-C\alphaH(NH2)-C\betaOOH] is revealed by high-level ab initio calculations combined with our newl…
A first principles study on FeAs single layers
Jun Dai, Zhenyu Li, Jinlong Yang
FeAs- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on first-principles calculations using generalized gradient approximation (GGA) and GGA+U. The calcula…