Density-functional calculation of the electronic structure and equilibrium geometry of iron pyrite (FeS2)

1994 ◽  
Vol 50 (12) ◽  
pp. 8214-8220 ◽  
Author(s):  
Y. Zeng ◽  
N. A. W. Holzwarth
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Equilibrium Geometry ◽  
Iron Pyrite ◽  
Density Functional Calculation

Effects of vanadium impurity on TiO2 properties

2015 ◽  
Vol 29 (15) ◽  
pp. 1550094 ◽  
Author(s):  
Arvids Stashans ◽  
Jairo Escobar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Density Functional ◽  
Magnetic Moments ◽  
Equilibrium Geometry ◽  
Dft Studies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atomic Rearrangement

Our present work is based on the density functional theory (DFT) studies of TiO 2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms.

scholarly journals Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1015-1028 ◽  
Author(s):  
Xibo Li ◽  
Yuqi Chen ◽  
Pradip Basnet ◽  
Jiangshan Luo ◽  
Hongyan Wang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Vibrational Spectra ◽  
Relative Stability ◽  
Density Functional ◽  
Size Dependence ◽  
Equilibrium Geometry ◽  
Comprehensive Investigation ◽  
Functional Theory

A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Tan, n = 2–17) was performed using density functional theory (DFT).

Density functional calculation of the electronic structure on insulin hexamer

2007 ◽  
Vol 434 (4-6) ◽  
pp. 331-335 ◽  
Author(s):  
Toru Inaba ◽  
Naoki Tsunekawa ◽  
Toshiyuki Hirano ◽  
Tamotsu Yoshihiro ◽  
Hiroshi Kashiwagi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Calculation

Electronic Structure and N-Type Doping in Diamond from First Principles

MRS Advances ◽  
2016 ◽  
Vol 1 (16) ◽  
pp. 1093-1098 ◽  
Author(s):  
Kamil Czelej ◽  
Piotr Śpiewak ◽  
Krzysztof J. Kurzydłowski
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Good Choice ◽  
Point Of View ◽  
Equilibrium Geometry ◽  
Energy Calculation ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Total Energy Calculation

ABSTRACTAn investigation of the electronic structure of charged vacancies and X(C), X=(As, Sb, P) substitutional centers in diamond has been carried out by means of ab initio density functional theory. The revised Heyd-Scuseria-Ernzerhof screened hybrid functional (HSE06) was utilized for the total energy calculation. The equilibrium geometry, defect charge transition levels and energetics of the vacancies and substitutional centers were determined. It is found that substitutional As and Sb introduce a donor level into the band gap about 0.5 eV with respect to the conduction band minimum (CBM), therefore, these elements may be a good choice for achieving n-type diamond. From a technological point of view, however, fabrication of As and Sb doped diamond would be challenging due to its high, positive formation energy.

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