Theoretical investigation of structural, mechanical, electronic, optical, and thermal properties of ternary compounds of heusler alloy ANiSn (A= TI, TH, U) using first …

MS Parves, MM Alam, MA Rayhan… - Physica B: Condensed …, 2024 - Elsevier
In this study, we investigated the ANiSn (A= Ti, Th, U) half-Heusler materials for various
properties, including structural, electronic, mechanical, elastic anisotropic, optical, and …

Ab initio studies of the structural, elastic, electronic and optical properties of the Ni3In intermetallic compound

AA Mousa, S Al-Qaisi, M Abu-Jafar, S Al Azar… - Materials Chemistry and …, 2020 - Elsevier
The structural, elastic, electronic, bonding and optical properties of Ni 3 In intermetallic
compound are examined using the full potential linearized augmented plane wave (FP …

Bulk and surface DFT investigations of the electronic and magnetic properties of CsXNO (X= Mg, Ca and Sr) quaternary Heusler alloys

M Rostami, M Afkani, MR Torkamani… - Materials Chemistry and …, 2020 - Elsevier
The structural, electronic and magnetic properties of the bulk and (001) surfaces of CsXNO
(X= Mg, Ca and Sr) quaternary Heusler alloys are investigated. It is found that all of the …

Electronic structure, magnetic and optical properties of Co2TiZ (Z= B, Al, Ga, In) Heusler alloys

R Jain, N Lakshmi, VK Jain, V Jain, AR Chandra… - Journal of Magnetism …, 2018 - Elsevier
Electronic structure, magnetic and optical properties of Co 2 TiZ (Z= B, Al, Ga, In) Heusler
alloys have been computed by density functional theory implemented in WIEN2k within …

Electronic, elastic, and optical properties of monolayer BC2N

L Jiao, M Hu, Y Peng, Y Luo, C Li, Z Chen - Journal of Solid State Chemistry, 2016 - Elsevier
The structural stability, electronic structure, elasticity, and optical properties of four types of
monolayer BC 2 N have been investigated from first principles using calculation based on …

Thermoelectric, optoelectronic properties and dynamical stability of Lithium Carbogallium LiGaC half-Heusler semiconductor under pressures

Y Toual, S Mouchou, A Azouaoui, A Harbi… - … Journal of Modern …, 2024 - World Scientific
In this paper, we report the optoelectronic, thermoelectric properties and dynamic stability
under the pressure of LiGaC half-Heusler within the Density Functional Theory (DFT) and …

First principles study of structural and optoelectronic properties of semiconductor NaBePxN1− x alloys for photovoltaic applications

Y Toual, S Mouchou, A Azouaoui, A Harbi… - Computational and …, 2024 - Elsevier
In this paper, the structural and optoelectronic properties of semiconductor NaBeP x N 1− x
(x= 0, 0. 25, 0. 50, 0. 75 and 1) alloys in the half-Heusler structure were investigated using …

DFT based structural, electronic and optical properties of B1− xInxP (x= 0.0, 0.25, 0.5, 0.75, 1.0) compounds: PBE-GGA vs. mBJ-approaches

MN Rasul, A Anam, MA Sattar, A Manzoor… - Chinese Journal of …, 2018 - Elsevier
The ground state structural, electronic and optical properties of B 1-X In XP (X= 0.0, 0.25,
0.5, 0.75, 1.0) phases have been scrutinized with zinc-blend structure. The full potential …

Electronic structure, optical and magnetic properties of Co2FeGe Heusler alloy films

NV Uvarov, YV Kudryavtsev, AF Kravets… - Journal of Applied …, 2012 - pubs.aip.org
Optical properties of ferromagnetic half-metallic full-Heusler Co 2 FeGe alloy are
investigated experimentally and theoretically. Co 2 FeGe thin films were obtained by DC …

Tunable indirect to direct band gap transition of Fe2TaX (X= Al and Ga) Heusler alloy under hydrostatic pressure effect

J Jalilian, G Rezaei, B Vaseghi, F Kanjouri… - Computational Materials …, 2022 - Elsevier
Heusler compounds as an impressive group of materials with a vast potential for different
applications such as future energy, thermoelectric and spintronics are great interest to …