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

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

Download Full-text

First principles analysis of the half-metallic ferromagnetism, elastic and thermodynamic properties of equiatomic quaternary Heusler compound CoCrRhSi

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2020.123695 ◽

2021 ◽

Vol 257 ◽

pp. 123695

Author(s):

D.M. Hoat ◽

Duc-Quang Hoang ◽

Nguyen T.T. Binh ◽

Mosayeb Naseri ◽

J.F. Rivas-Silva ◽

...

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

Half Metallic ◽

Heusler Compound ◽

Metallic Ferromagnetism ◽

Quaternary Heusler Compound ◽

Half Metallic Ferromagnetism

Download Full-text

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

Optik ◽

10.1016/j.ijleo.2019.163755 ◽

2020 ◽

Vol 206 ◽

pp. 163755 ◽

Cited By ~ 2

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

Download Full-text

A first principles study on the full-Heusler compound Mn2CuSi

Physica B Condensed Matter ◽

10.1016/j.physb.2010.12.067 ◽

2011 ◽

Vol 406 (5) ◽

pp. 1139-1142 ◽

Cited By ~ 11

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

Download Full-text

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

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.477-478.1303 ◽

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.

Download Full-text