Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
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TLDR
In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
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Journal ArticleDOI
A first principles investigated optical spectra of oxizided graphene
TL;DR: In this article, the electronic and optical properties of mono, di, tri, and tetravacancies in graphene were compared using density functional theory, and they were found to be more absorptive than any defect configuration at low energy.
Journal ArticleDOI
The first principle study: Electronic and optical properties in Bi2Se3
Geoffrey Tse,Dapeng Yu +1 more
TL;DR: In this article, the crystal structure of Bi2Se3 using ab initio calculations have been investigated using density functional theory (DFT), according to the atomic positions provided by the previous literature, they were able to construct a lattice structure using visualization software Material Studio.
Journal ArticleDOI
Revisiting the origin of satellites in core-level photoemission of transparent conducting oxides: The case of n -doped SnO2
Francesco Borgatti,Jorge Berger,Denis Céolin,Jianqiang Sky Zhou,Joshua J. Kas,Matteo Guzzo,Christopher F McConville,Francesco Offi,Giancarlo Panaccione,Anna Regoutz,David J. Payne,Jean-Pascal Rueff,Oliver Bierwagen,Mark E. White,James S. Speck,Matteo Gatti,Russell G. Egdell +16 more
TL;DR: In this article, the interpretation of electron correlation features in the core-level photoelectron spectra of such narrow-band materials, going beyond the homogeneous electron gas electron-plasmon coupling model is essential.
Journal ArticleDOI
Dual phases of crystalline and electronic structures in the nanocrystalline perovskite CsPbBr 3
T. J. Whitcher,Lídia C. Gomes,Daming Zhao,Michel Bosman,Michel Bosman,Xiao Chi,Yue Wang,Alexandra Carvalho,H. K. Hui,Q. Chang,M. B. H. Breese,A. H. Castro Neto,A. T. S. Wee,Handong Sun,Elbert E. M. Chia,Andrivo Rusydi +15 more
TL;DR: Whitcher and Andrivo Rusydi as mentioned in this paper revealed unusual structural and electronic changes in nanocrystalline cesium lead bromide (CsPbBr3) as a function of temperature using highresolution spectroscopic ellipsometry, high-resolution transmission electron microscopy and terahertz spectroscopy measurements supported by first-principles calculations.
Journal ArticleDOI
Optimizing Charge Injection across Transition Metal Dichalcogenide Heterojunctions: Theory and Experiment.
TL;DR: The theoretical results suggest that the presence of NbSe2 does not modify the electronic structure of WSe2, and since the two transition metal dichalcogenides are structurally similar and display only a small lattice mismatch, their heterojunction can efficiently transfer charge across the interface.
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