Prediction of the Half-Metallic Properties of Zr2VZ (Z = Si, Ge, Sn, and Pb) Heusler Alloys Based on Density Functional Theory

2015 ◽  
Vol 29 (2) ◽  
pp. 493-500 ◽  
Author(s):  
H. Z. Li ◽  
Yong-chun Gao ◽  
X. T. Wang ◽  
Li-ying Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Half Metallic

scholarly journals Exploring half-metallic Co-based full Heusler alloys using a DFT+U method combined with linear response approach

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30462-30478 ◽  
Author(s):  
Kenji Nawa ◽  
Yoshio Miura
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Linear Response ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

A density functional theory (DFT)+U method based on linear response (LR) theory was applied to investigate the electronic structures of Co-based full Heusler alloys of ternary Co2YSi and quaternary Co2(Y,Mn)Si.

scholarly journals Первопринципное иследование полуметаллических свойств сплавов Гейслера Mn-=SUB=-2-=/SUB=-ScZ (Z=Al, Si, P, Ga, Ge, As, In, Sn, Sb)

2021 ◽  
Vol 63 (11) ◽  
pp. 1751
Author(s):  
Д.Р. Байгутлин ◽  
В.В. Соколовский ◽  
О.Н. Мирошкина ◽  
В.Д. Бучельников
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heusler Alloys ◽  
Metallic State ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
Spintronic Devices ◽  
Exchange Correlation ◽  
The Density Functional Theory

The properties of Heusler alloys of the Mn2ScZ family (Z = Al, Si, P, Ga, Ge, As, In, Sn, Sb) are investigated within the framework of the density functional theory. The PBE GGA and meta-GGA SCAN functionals were used for approximation of the exchange-correlation interactions. Calculations show that PBE does not predict ideal half-metallic behavior, unlike SCAN. It is shown that at Z = P, Si, a transition from the half-metallic state to the metallic one is observed. This effect can be used to develop tunable spintronic devices.

scholarly journals Propiedades electrónicas y estructurales del Ga1-xCrxAs

2018 ◽  
Vol 42 (162) ◽  
pp. 26
Author(s):  
Nasly Y. Martínez Velásquez ◽  
Jairo Arbey Rodríguez Martínez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Half Metallic ◽  
El Sistema ◽  
Quantum Espresso

Mediante el uso de principios basados en la teoría del funcional de la densidad - DFT (Density Functional Theory) se calcularon las propiedades electrónicas y estructurales del compuesto Ga1-xCrxAs. Empleando el método de ondas planas y la aproximación de pseudopotenciales atómicos ultra suaves se resolvieron las ecuaciones de Kohn-Sham. Para la energía de intercambio y correlación se empleó la aproximación de gradiente generalizado, dentro de la parametrización de Perdew-Burke-Ernzerhof (PBE) tal como está implementada en el código computacional Quantum-Espresso. Al dopar GaAs con impurezas de Cr, el sistema exhibe un comportamiento tipo half-metallic. Dicho material puede ser usado en espintrónica. © 2018. Acad. Colomb. Cienc. Ex. Fis. Nat.

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Magnetic properties of cobalt single layer added on graphene: A density functional theory study

2015 ◽  
Vol 29 (02) ◽  
pp. 1450262 ◽  
Author(s):  
M. Afshar ◽  
H. Doosti
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Layer ◽  
Magnetic Ordering ◽  
Polarization Degree ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Cobalt Layer ◽  
Ferromagnetic Ordering

In this paper, we have demonstrated magnetic ordering of single cobalt layer added on graphene using relativistic density functional theory at the level of generalized gradient approximation. We have shown that the single Co layer added on graphene show ferromagnetic ordering with perpendicular alignment to the graphene sheet. In the presence of spin-orbit coupling, a spin-polarization degree of about 92% was found for this quasi-two-dimensional magnetic system where it is shown a nearly half-metallic feature.

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