scholarly journals Exchange-correlation corrections for electronic properties of half-metallic Co2FeSi and nonmagnetic semiconductor CoFeTiAl

2020 ◽  
Vol 127 (17) ◽  
pp. 175108
Author(s):  
Olga N. Miroshkina ◽  
Danil R. Baigutlin ◽  
Vladimir V. Sokolovskiy ◽  
Mikhail A. Zagrebin ◽  
Aki Pulkkinen ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Half Metallic ◽  
Exchange Correlation ◽  
Correlation Corrections

Theoretical characterization of induced ferromagnetism, half-metallic behavior, electronic properties in new Ti-doped BaO

2021 ◽  
Vol 53 (6) ◽  
Author(s):  
Malika Hachemaoui ◽  
Mohamed Meskine ◽  
Allel Mokaddem ◽  
Bendouma Doumi ◽  
Yesim Mogulkoc ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Metallic Behavior ◽  
Half Metallic ◽  
Theoretical Characterization

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

scholarly journals An Ab initio Study on the Convergence of Electronic Properties of SiC Nanotubes

2013 ◽  
Vol 3 ◽  
pp. 69-73
Author(s):  
Kapil Adhikari ◽  
Asok K. Ray
Keyword(s):  
Silicon Carbide ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
National Laboratory ◽  
Basis Sets ◽  
Los Alamos National Laboratory ◽  
Exchange Correlation ◽  
Unit Cells ◽  
Hybrid Density Functional

Ab initio calculations of the electronic structures of silicon carbide (SiC) nanotubes represented by clusters are presented. The nanotube clusters of chiralities (3,3) and (5,5) are studied using the hybrid density functional B3LYP (Becke’s 3-parameter and the Lee-Yang-Parr exchange-correlation) and LANL2DZ (Los Alamos National Laboratory double ?) and 3-21G* basis sets. Evolution of electronic properties of silicon carbide (SiC) nanotubes (3, 3) and (5,5) with their length is discussed. The results suggest that the electronic properties of nanotubes change for short tubes of unit cells with lengths varying from 1 to 5. However, the properties do not seem to change significantly after this. Therefore, an infinite silicon carbide (SiC) nanotube can be approximated by a nanotube cluster of 5 unit cells.The Himalayan PhysicsVol. 3, No. 3, July 2012Page : 69-73

A theoretical study of the geometries, and electronic and surface properties of sphere-like (SiB)2n (n = 6–27, 30) functional nanomaterials

2019 ◽  
Vol 21 (45) ◽  
pp. 25302-25310 ◽  
Author(s):  
Run-Ning Zhao ◽  
Zi-Chen Lu ◽  
Rui Chen ◽  
Ju-Guang Han
Keyword(s):  
Electronic Properties ◽  
Surface Properties ◽  
Theoretical Study ◽  
Functional Nanomaterials ◽  
Exchange Correlation

The geometries and electronic properties of (SiB)2n (n = 6–27, 30) clusters are systematically investigated based on the gradient corrected Perdew–Burke–Ernzerhof exchange–correlation functional.

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