National Natural Science Foundation of China(Nos.21903007 and 22072006);Young Thousand Talents Program(No.110532103);Beijing Normal University Startup funding(No.312232102);the Fundamental Research Funds for the Central Universities(No.310421109);Double First Class General Science and Technology Projects from School of Chemistry and Chemical Engineering,Shihezi University(No.SHYL-YB201903).
The variation of interlayer coupling can greatly affect the bandstructure of few layered transition metal dichalcogenides(TMDs),for instance,transition of indirect-to-direct bandgap and vice versa,which is correlated ...
In this paper, we present the study of band structure relativistically. Here, Dirac equation is formulated from Hamilto-nian in which the formulation is found to contain a correction term known as spin-orbit coupling ...
supported by the Open Research Fund of the State Key Laboratory Breeding Base of Green Chemistry Synthesis Technology (Grant No. GCTKF2010017);the National Basic Research Program of China (Grant No. 2010CB731600)
This paper performs first-principles calculations to study the structural, mechanical and electronic properties of the spinels ZnA1204, ZnGa2O4 and ZnCr2O4, using density functional theory with the plane-wave pseudopo...
Project(2005CB623701) supported by the Major State Basic Research and Development Program of China;Project(50874118) supported by the National Nature Science Foundation of China;Project(2007B52) supported by the Foundation for the Author of National Excellent Doctoral Dissertation of China
The bulk electronic structure of kaolinite (001) plane was studied with quantum mechanical calculations. The CASTEP parameterization of ultrasoft pseudopotentials without core corrections was used to optimize the stru...