In this work the bilayer PtSe2 thin films are investigated as an example of structural engineering with first-principles calculations. Various van der Waals corrections schemes are firstly discussed, and the optB86b scheme shows a better description of the semiconductor-metal transition for PtSe2 ...
This study employs a first-principles approach to comprehensively examine the structural, electronic, optical, and magnetic properties of the thermodynamically stable scintillating double perovskite halidesA2NaTaX6(A=Cs,Rb;X=Cl,Br,I). The dynamic stability of these materials were explained based on ded...
et al. Electronic and magnetic properties for Co13 clusters deposited on grapheme: A first principles exploration. Phys. E. 46, 6–11 (2012). Article ADS CAS Google Scholar Luo, Y. H. et al. Structural dependence of electronic and magnetic properties of the Cr13 cluster. Commun. Theor....
First-principles study of elastic properties in perovskite PbTiO 3 Han, Y. Zheng, First-principles study of elastic properties in perovskite PbTiO3, Materials Science and Engineering A: Structural Materials, Properties, ... L Yong,X Gang,C Song,... - 《Materials Science & Engineering A》 被...
First principles study of structural and electronic properties of BNNTs. J Comput Electron 17, 1441–1449 (2018). https://doi.org/10.1007/s10825-018-1247-0 Download citation Published15 September 2018 Issue DateDecember 2018 DOIhttps://doi.org/10.1007/s10825-018-1247-0 Keywords BN nanotube ...
Zhang, YaochengYang, LiGe, ChenglinPang, SongWang, XiaopinZhang, ZhiweiHan, Zhaoxia - 《Journal of Materials Engineering & Performance》 被引量: 0发表: 2019年 First-principles Investigation of the Structural, Electronic and Elastic Properties of Al_2Ca and Al_4Sr Phases in Mg-Al-Ca(Sr) Allo...
First principles calculations demonstrate that in Ce2SnPd2 the hybridization between the Ce 4f. and Pd 4d states is weak (strong localization of the Ce 4f. states and large Ce magnetic moments)26. Ce2(In/Sn)Pd2 alloys display transitions between AF and ferromagnetic (FM) ground states as a...
First-principlesstudyofthestructural,electronicandopticalproperties oftetragonalLiIO 3 GangYao a,b ,XinyouAn c ,YuChen d ,YajunFu a ,ZhongqianJiang a ,YidingLiu b,⇑ a SchoolofMaterialsScienceandEngineering,SouthwestUniversityofScienceandTechnology,Mianyang621010,PRChina b CollegeofPhysicsandElectronicEn...
We have performed ab-initio total energy calculations using the plane-wave ultrasoft pseudopotential technique based on the first-principles density-functional theory (DFT) to study structural, elastic, mechanical, electronic, and optical properties of cubic Mg2TiO4. The calculated lattice parameter a ...
First-principles calculations have been carried out to investigate the structural stabilities, electronic structures and elastic properties of Mg17Al12, Al2Ca and Al4Sr phases. The optimized structural parameters are in good agreement with the experimental and other theoretical values. The calculated for...