First-principles calculations of the structural, mechanical, electronic, and optical properties of BaX2 (X= O, S, Se and Te) compounds
W Zheng, FS Liu, YC Lu, ZT Liu, WH Liu… - Materials Science in …, 2022 - Elsevier
We used the first-principles to study the structural, mechanical, electronic, optical properties
and phonon of alkali earth-metal Ba dichalcogenide BaX 2 (X= O, S, Se and Te). First, our …
and phonon of alkali earth-metal Ba dichalcogenide BaX 2 (X= O, S, Se and Te). First, our …
First-principles calculations of structural, electronic and elastic properties of carbon allotropes
W Zheng, QJ Liu, ZT Liu, ZQ Zhang - Materials Science in Semiconductor …, 2022 - Elsevier
Recently, carbon allotropes have attracted people's attention again. Here, we aim to mainly
study the structural, electronic properties and Raman spectra of 2H-D, 4H-D, 6H-D, 8H-D …
study the structural, electronic properties and Raman spectra of 2H-D, 4H-D, 6H-D, 8H-D …
The intrinsic mechanical properties of NbTaTiZr and the influence of alloying elements Mo and W: A first-principles study
L Shao, CR Xu, N Ding, XT Chen, JM Duan… - Journal of Alloys and …, 2022 - Elsevier
The intrinsic mechanical properties of NbTaTiZr and NbTaTiZrX (Xdouble bond Mo, W) are
studied by using a first-principles calculation in combination with special quasi-random …
studied by using a first-principles calculation in combination with special quasi-random …
An ab initio study on half-metallicity and lattice dynamics stability of ternary half-Heusler vanadium antimonides: VXSb (X= Co, Rh, and Ir)
Abstract Ternary half-Heusler VXSb (X= Co, Rh, and Ir) antimonides having C1 b cubic
crystal structure and conforming to F 4‾ 3 m space group with 216 space number, have been …
crystal structure and conforming to F 4‾ 3 m space group with 216 space number, have been …