First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1-xSnx quaternary Heusler alloys

F Semari, F Dahmane, N Baki, Y Al-Douri… - Chinese Journal of …, 2018 - Elsevier
First-principles calculations were used to calculate the structural, electronic and half-metallic
ferromagnetism of Mn 2 RuGe 1-x Sn x (x= 0, 0.25, 0.50, 0.75, 1) Heusler alloys. The Hg 2 …

Strain induced electronic structure, and magnetic and structural properties in quaternary Heusler alloys ZrRhTiZ (Z= Al, In)

RB Ray, GC Kaphle, RK Rai, DK Yadav… - Journal of Alloys and …, 2021 - Elsevier
Electronic structure, and magnetic and structural properties of quaternary Heusler alloys
ZrRhTiZ (Z= Al, In) have been analyzed from first principles calculations. The ferromagnetic …

Exploring the physical, magnetic, opto-spintronics and thermoelectric properties of Fe2ZrAs Heusler Alloy through DFT study

N Iram, R Sharma, J Ahmed, R Almeer, A Kumar… - Journal of Physics and …, 2025 - Elsevier
In this work, we investigated the structural, thermoelectric, optical, and magnetic properties
of the Fe 2 ZrAs Heusler alloy using ab initio calculations based on density functional theory …

Investigation on structural, electronic and magnetic properties of Co2FeGe Heusler alloy: experiment and theory

S Mitra, A Ahmad, S Chakrabarti, S Biswas… - Journal of Magnetism …, 2022 - Elsevier
Experimental and computational studies are performed on Co 2 FeGe Heusler alloy.
Significantly large saturation magnetization (M s), Curie temperature (T c) and spin wave …

A newly proposed full Heusler alloy Ir2VZ(, In) suitable for high-temperature thermoelectric applications: A DFT approach

SL Gupta, S Kumar, Anupam, SS Thakur… - … Physics Letters B, 2024 - World Scientific
We calculated the structural, electronic, mechanical and thermoelectric properties of the
iridium-based, newly proposed Heusler alloys Ir2V (In, Sn). Both alloys have an indirect …

Electronic, optical and thermoelectric properties of Fe 2 ZrP compound determined via first-principles calculations

E Pakizeh, J Jalilian, M Mohammadi - RSC advances, 2019 - pubs.rsc.org
In this study, based on the density functional theory and semi-classical Boltzmann transport
theory, we investigated the structural, thermoelectric, optical and phononic properties of the …

A comprehensive investigation of structural and magnetic phase stability, electronic, magnetic and thermoelectric properties of Co2FeZ (Z= Al, Ga, Si, Ge, S, Se and Te …

M Saleem, M Shakil - Solid State Communications, 2022 - Elsevier
A series of full Heusler (FH) alloys Co 2 FeZ (Z= Al, Ga, Si, Ge, S, Se and Te) have been
investigated using density functional theory (DFT) with full potential-linearized augmented …

Phase stability, magnetic, electronic, half-metallic and mechanical properties of a new equiatomic quaternary Heusler compound ZrRhTiIn: A first-principles …

JX Wang, ZB Chen, YC Gao - Journal of Physics and Chemistry of Solids, 2018 - Elsevier
In this manuscript, we have studied the electronic, magnetic, half-metallic and mechanical
properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound, ZrRhTiIn …

Half-metallicity in the inverse Heusler Ti2RuSn alloy: A first-principles prediction

F Taşkın, M Atiş, O Canko, S Kervan… - Journal of Magnetism and …, 2017 - Elsevier
The electronic and magnetic properties of the Ti 2 RuSn Heusler compound are investigated
by means of ab initio calculations with the full-potential linearized augmented plane wave …

Structural stability, electronic, mechanical, and thermodynamic properties of the new MAX phases Mn2SiC1, Mn3SiC2 and Mn4SiC3: ab-initio calculations

F Keramsi, M Berber, M Mebrek, A Mir - Indian Journal of Physics, 2022 - Springer
In this work, we have studied the structural, electronic, elastic, and thermodynamic
properties of the new Max phase's class Mn2SiC1, Mn3SiC2 and Mn4SiC3 (Mn n+ 1SiC n …