scholarly journals Band structure of overdoped cuprate superconductors: Density functional theory matching experiments

2019 ◽  
Vol 99 (22) ◽  
Author(s):  
K. P. Kramer ◽  
M. Horio ◽  
S. S. Tsirkin ◽  
Y. Sassa ◽  
K. Hauser ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Cuprate Superconductors ◽  
Functional Theory

A STUDY ON STRAIN AFFECTING ELECTRONIC STRUCTURE OF WURTZITE ZnO BY FIRST PRINCIPLES

2009 ◽  
Vol 23 (19) ◽  
pp. 2339-2352 ◽  
Author(s):  
LI BIN SHI ◽  
SHUANG CHENG ◽  
RONG BING LI ◽  
LI KANG ◽  
JIAN WEI JIN ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Band Structure ◽  
Valence Band ◽  
Density Of States ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Electron Density Difference ◽  
Different Strains

Density of states and band structure of wurtzite ZnO are calculated by the CASTEP program based on density functional theory and plane-wave pseudopotential method. The calculations are carried out in axial and unaxial strains, respectively. The results of density of states in different strains show that the bottom of the conduction band is always dominated by Zn 4s, and the top of valence band is always dominated by O 2p. The variation of the band gap calculated from band structure is also discussed. In addition, p-d repulsion is used in investigating the variation of the top of the valence band in different strains and the results can be verified by electron density difference.

scholarly journals Evolution of Dirac Cone in Disclinated Graphene

2018 ◽  
Vol 57 (2) ◽  
pp. 137-142 ◽  
Author(s):  
M.A. Rozhkov ◽  
A.L. Kolesnikova ◽  
I. Hussainova ◽  
M.A. Kaliteevskii ◽  
T.S. Orlova ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Md Simulation ◽  
Dirac Cone ◽  
Electronic Band ◽  
Functional Theory ◽  
Periodic Distribution ◽  
Electronic Band Structures

Abstract Graphene crystals, containing arrays of disclination defects, are modeled and their energies are calculated using molecular dynamics (MD) simulation technique. Two cases are analyzed in details: (i) pseudo-graphenes, which contain the alternating sign disclination ensembles and (ii) graphene with periodic distribution of disclination quadrupoles. Electronic band structures of disclinated graphene crystals are calculated in the framework of density functional theory (DFT) approach. The evolution of the Dirac cone and magnitude of band gap in the band structure reveal a dependence on the density of disclination quadrupoles and alternating sign disclinations. The electronic properties of graphene with disclination ensembles are discussed.

Comparative density functional theory–density functional tight binding study of fullerene derivatives: effects due to fullerene size, addends, and crystallinity on band structure, charge transport and optical properties

2017 ◽  
Vol 19 (41) ◽  
pp. 28330-28343 ◽  
Author(s):  
Amrita Pal ◽  
Lai Kai Wen ◽  
Chia Yao Jun ◽  
Il Jeon ◽  
Yutaka Matsuo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solid State ◽  
Band Structure ◽  
Charge Transport ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Fullerene Derivatives ◽  
Derivatives Of

Comparative DFT–DFTB study of multiple derivatives of C60 and C70 with different addends, in molecular and solid state.

Electronic Structure and Optical Properties of Cu-Doped SnO2

2014 ◽  
Vol 716-717 ◽  
pp. 20-23
Author(s):  
Min Xu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Absorption Spectrum ◽  
Electronic Structure ◽  
Optical Absorption ◽  
Band Structure ◽  
Density Functional ◽  
Density Of State ◽  
Functional Theory ◽  
Reflectivity Spectrum

based on Density Functional Theory, we investigated the optical structures and the electronic properties of Cu doped SnO2with density of 12.5%, including band structure, the density of state (dos), Dielectric function and optical absorption spectrum. The results show that Fermi level access conduction band gradually with the doped density. It has enhanced the electrical and metal property of material. The peaks of reflectivity spectrum and absorption spectrum correspond density of state.

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