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 Half-metallicity in new Heusler alloys Mn2ScZ (Z = Si, Ge, Sn)

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7661-7670 ◽  
Author(s):  
Mahesh Ram ◽  
Atul Saxena ◽  
Abeer E. Aly ◽  
Amit Shankar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correction Term ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
Functional Theory ◽  
Full Heusler ◽  
Full Heusler Alloys

Study of half-metallicity has been performed in a new series of Mn2ScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (U).

Theoretical Characterization of Thermodynamic, Magnetic and Electronic Proprieties of Full-Heusler Co2YGa (Y = V, Cr and Mn) Alloys

SPIN ◽  
2020 ◽  
Vol 10 (01) ◽  
pp. 2050005
Author(s):  
M. Mokhtari ◽  
D. Amari ◽  
F. Dahmane ◽  
G. Benabdellah ◽  
L. Zekri ◽  
...  
Keyword(s):  
Density Functional ◽  
Heusler Alloys ◽  
Debye Model ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Lattice Constants ◽  
Full Heusler ◽  
Good Agreement

The electronic structure, magnetism and thermal proprieties of the full-Heusler alloys Co2YGa (Y [Formula: see text] V, Cr and Mn) have been investigated by first-principles calculations based on density functional theory with the generalized gradient approximation (GGA). Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. The calculations show that all Co2YGa (Y [Formula: see text] V, Cr and Mn) alloys belong to half-metallic compound with a magnetic moment of 2.00, 3.00 and 4.00 [Formula: see text] at their respective equilibrium lattice constants which is in good agreement with the Slater–Pauling rule and perfect 100% spin polarization at the Fermi level. The thermal effect on the macroscopic properties of these alloys is presented such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.

ELECTRONIC STRUCTURES AND MAGNETISM IN Cu-DOPED ZnO MONOLAYER

2013 ◽  
Vol 27 (28) ◽  
pp. 1350204 ◽  
Author(s):  
YUTING PENG ◽  
SHUYI WEI ◽  
CONGXIN XIA ◽  
YU JIA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Energy ◽  
Experimental Conditions ◽  
Functional Theory ◽  
Half Metallic ◽  
Doped Zno

In this paper, the electronic structures and magnetic properties of the Cu -doped ZnO monolayer are investigated by means of first-principles methods based on density functional theory. Numerical results show that the Cu dopant can induce the half-metallic ferromagnets in the ZnO monolayer due to the strong p–d coupling. In addition, the semiconductor band gap is also decreased when Zn atom is substituted by Cu atom in the ZnO monolayer. Moreover, the formation energy calculations also indicate that it is energy favorable and relatively easier to incorporate Cu atom into the ZnO monolayer under Zn -rich experimental conditions.

Electronic Structure and Half-Metallic Properties of Cubic Perovskite BaRu1-XTixO3 System

2012 ◽  
Vol 519 ◽  
pp. 174-178
Author(s):  
Tong Wei Li ◽  
La Chen ◽  
Yang Wang ◽  
Jin Cang Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
Metallic Phase ◽  
Wave Method ◽  
Functional Theory ◽  
Half Metallic ◽  
Plane Wave Method ◽  
Spin Polarized

The electronic structures of the titanium-doped cubic perovskite ruthenates BaRu1-xTixO3 with x=0.125, 0.25, 0.375, 0.5, 0.625, 0.75, and 0.875 are investigated using the spin-polarized density functional theory within the pseudopotential plane wave method. It is found that a half-metallic phase appears in the 0.75- and 0.875-doped systems, and the origin of half-metallic property is the decrease of t2g bandwidth of Ru 4d states with the increase in x. In addition, the energy gap of BaRu0.25Ti0.75O3 is as large as 1.7 eV at the Fermi level in the up-spin density of states, which suggests a stable half-metallic phase can be obtained in the present systems.

scholarly journals The surface effect on the thermodynamic stability, half-metallic and optical properties of Co2MnGa(001) films: a DFT study

2019 ◽  
Vol 9 (4) ◽  
pp. 339-348
Author(s):  
R. Ashtari Faregh ◽  
A. Boochani ◽  
S. R. Masharian ◽  
F. H. Jafarpour
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Stability ◽  
Density Functional ◽  
Surface Effect ◽  
Optical Parameters ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Half Metallic ◽  
The Density Functional Theory ◽  
Full Heusler

Abstract In this study, the half-metallic properties, thermodynamic stability and optical parameters of the full-Heusler Co2MnGa compound and its four different terminations of Co–Co, Co–Mn, Mn–Ga and Co–Ga from the surface of Co2MnGa (001) have been calculated based on the density functional theory (DFT). The results confirm the ferromagnetic half-metallic behavior with a magnetic moment of 4.08 $$ \mu_{\text{B}} $$μB and a gap of 0.32 eV at the Fermi level of Co2MnGa bulk phase having a Cu2MnAl-type structure. The density of states curves showed that all possible terminations from the Co2MnGa (001) surface eliminate the half-metallic behavior except the termination of Mn–Ga case. Moreover, the results indicate that the termination of Mn–Ga with the lowest surface energy is the most stable termination for the application in spintronics. The optical coefficients such as real and imaginary dielectric function, refraction, extinction, energy loss function, optical conductivity and reflections of the bulk and Mn–Ga termination have been calculated and compared.

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.

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