Structural, mechanical, thermodynamic, electronic and optical characteristics of LaPtBi half-Heusler compound from first principles analyses

2021 ◽  
Vol 585 (1) ◽  
pp. 118-127
Author(s):  
Mohammad Sajjad Hossain ◽  
Md. Moazzem Hossain
Keyword(s):  
First Principles ◽  
Optical Characteristics ◽  
Heusler Compound

scholarly journals N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties

2019 ◽  
Vol 7 (10) ◽  
pp. 3025-3036 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Mohamed E. Madjet ◽  
Tanveer Hussain ◽  
Xiaoying Zhuang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Electronic Properties ◽  
First Principles ◽  
Optical Characteristics ◽  
Optical And Electronic Properties

We predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices and explored their mechanical, thermal stability, electronic and optical characteristics.

Electronic structure and optical characteristics of AA stacked bilayer graphene: A first principles calculations

Optik ◽  
2020 ◽  
Vol 206 ◽  
pp. 163755 ◽  
Author(s):  
A. Laref ◽  
M. Alsagri ◽  
Syed Muhammad Alay-e-Abbas ◽  
S. Laref ◽  
H.M. Huang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Bilayer Graphene ◽  
Optical Characteristics ◽  
First Principles Calculations

A first principles study on the full-Heusler compound Mn2CuSi

2011 ◽  
Vol 406 (5) ◽  
pp. 1139-1142 ◽  
Author(s):  
Xiao-Ping Wei ◽  
Xian-Ru Hu ◽  
Shi-Bing Chu ◽  
Ge-Yong Mao ◽  
Lei-Bo Hu ◽  
...  
Keyword(s):  
First Principles ◽  
Heusler Compound ◽  
First Principles Study ◽  
Full Heusler

Pressure-Induced Tunable Magnetism and Half-Metallic Stability in Co2FeGa Heusler Alloy

2013 ◽  
Vol 477-478 ◽  
pp. 1303-1306
Author(s):  
Qin Xiang Gao
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Density Functional ◽  
High Energy ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Heusler Compound ◽  
The Density Functional Theory

Using the first-principles calculations within the density functional theory (DFT), we have investigated the structure, magnetism and half-metallic stability of Co2FeGa Heusler compound under pressure from 0 to 50GPa. The results revel that the lattice constant is gradually shrank and total magnetic moment in per unit slightly decreased with increasing pressure, respectively. Moreover, with the increase of the pressure, the Fermi level will move towards high-energy orientation. When the pressure reaches at 30GPa the most stable half-metallicity is observed which the Fermi level is located at the middle of the spin-minority gap.

Half-metallic full-Heusler compound Ti2NiAl: A first-principles study

2011 ◽  
Vol 509 (17) ◽  
pp. 5187-5189 ◽  
Author(s):  
Feng Lei ◽  
Chengchun Tang ◽  
Shuangjin Wang ◽  
Wenchen He
Keyword(s):  
First Principles ◽  
Half Metallic ◽  
Heusler Compound ◽  
First Principles Study ◽  
Full Heusler
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