294 citations · 389 across the 5 of their papers we have counts for
5 papers
First principles investigation on anomalous lattice shrinkage of W alloyed rock salt GeTe
Guanjie Wang, Jian Zhou, Zhimei Sun
According to Vegard's law, larger radius atoms substitute for smaller atoms in a solid solution would enlarge the lattice parameters. However, by first-principles calculations, we…
Origin of the abnormal diffusion of transition metal in rutile
Linggang Zhu, Graeme J. Ackland, Qing-Miao Hu +2
Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly samp…
The electronic origin of shear-induced direct to indirect gap transition and anisotropy diminution in phosphorene
Baisheng Sa, Yan-Ling Li, Zhimei Sun +3
Artificial monolayer black phosphorus, the so-called phosphorene has attracted global interest with its distinguished anisotropic optoelectronic and electronic properties. Here, we…
Mechanical properties and electronic structure of the incompressible rhenium carbides and nitrides: A first-principles study
Naihua Miao, Baisheng Sa, Jian Zhou +2
By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an…
Theoretical investigation on the transition metal borides with Ta3B4-type structure: a class of hard and refractory materials
Naihua Miao, Baisheng Sa, Jian Zhou +1
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti,…