Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys
            
              Ru
              2
              VGe
              
                x
              
              Sb
              1
            
            
              −
              x
            
            (
            x
            = 0, 0.5 and 1): A density functional theory study

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.

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

Физика твердого тела ◽

10.21883/ftt.2021.11.51572.18s ◽

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.

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Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru 2 VGe x Sb 1 − x ( x = 0, 0.5 and 1): A density functional theory study

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Density-Functional Theory Study of Half-Metallic Heterostructures: Interstitial Mn in Si

Half-metallic property of the bulk and (001) surfaces of MNaCs (M = P, As) half-Heusler alloys: A density functional theory approach

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

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

Half-metallic property of the bulk and (001) surfaces of MNaCs (M = P, As) half-Heusler alloys: A density functional theory approach