The spin-polarized electronic and magnetic properties of zinc selenide heavy doped with chromium

Atthe first stage, the structureof theZnSe crystal doped with chromium atoms (ZnCrSe)has been found by optimization procedure. At the second stage, the electronic properties of this material have been evaluated within the two approaches. The exchange-correlation functionals used here are based on the generalized gradient approximation (GGA) and the hybrid functional PBE0. The GGA approach provides the metallic state for electrons with the spin up, and for opposite spin orientation the material ZnCrSe bahaves as semiconductor, with the band gap of 2.48 eV. The hybrid functional approach also gives a gapless state for a spin up electron states, and for a spin down it provides the forbidden gap value of 2.39 eV. The magnetic moment of the unit cell, found with the two functionals, is the same and equals to 4 Bμ(Bohr magnetons). So, the calculations with the two exchange-correlation functionals provide the prediction of half-metallic properties of the ZnCrSe material, which is an interesting candidate for spintronic applications.

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Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method

Revista Mexicana de Física ◽

10.31349/revmexfis.66.604 ◽

2020 ◽

Vol 66 (5 Sept-Oct) ◽

pp. 604

Author(s):

M. Berber ◽

N. Bouzouira ◽

H. Abid ◽

A. Boudali ◽

H. Moujri

Keyword(s):

Density Functional ◽

Structural Parameters ◽

Magnetic Moments ◽

Generalized Gradient ◽

Functional Theory ◽

Half Metallic ◽

Exchange Correlation ◽

Spin Polarized ◽

Higher Temperature ◽

Good Agreement

In this study, we have investigated the structural, electronic, and magnetic properties of the Rb2NaVF6 compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange-correlation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaVF6 are in good agreement with the available experimental data. Rb2NaVF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100 % at the Fermi level and a direct large half-metallic gap of 3.582 eV. The total magnetic moments are 2 μB. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.

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Spin-polarized half-metallic state of a ferromagneticδlayer in a semiconductor host

Physical Review B ◽

10.1103/physrevb.84.085311 ◽

2011 ◽

Vol 84 (8) ◽

Cited By ~ 6

Author(s):

S. Caprara ◽

V. V. Tugushev ◽

E. V. Chulkov

Keyword(s):

Metallic State ◽

Half Metallic ◽

Spin Polarized

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FIRST PRINCIPLES STUDY OF THE ELECTRONIC STRUCTURE AND FERROMAGNETISM OF THE V-DOPED BN(5, 5) NANOTUBE

Modern Physics Letters B ◽

10.1142/s0217984908016443 ◽

2008 ◽

Vol 22 (18) ◽

pp. 1749-1756 ◽

Cited By ~ 4

Author(s):

K. H. HE ◽

G. ZHENG ◽

G. CHEN ◽

M. WAN ◽

G. F. JI

Keyword(s):

Electronic Structure ◽

Magnetic Moment ◽

First Principles ◽

Generalized Gradient ◽

Half Metallic ◽

Ferromagnetic Properties ◽

Generalized Gradient Approximation ◽

First Principles Study ◽

Spin Polarized

The structural, electronic and ferromagnetic properties of the V-doped BN(5, 5) are investigated by using first-principles spin-polarized calculations within generalized gradient approximation. The optimized structure shows that the V atom moves outwards and the hexagonal rings with the V atom experience significant distortion. The electronic structure indicates that the V-doped BN(5, 5) nanotube is half-metallic. The majority ferromagnetic moment comes from the V atom and slight magnetic moment is provided by the B atoms which are near to the V atom, while a little negative magnetic moment is contributed by the N atoms.

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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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Ferromagnetism in RaBi with Zinc-Blende and Wurtzite Structures: Ab-initio Prediction

SPIN ◽

10.1142/s201032471850008x ◽

2018 ◽

Vol 08 (02) ◽

pp. 1850008 ◽

Cited By ~ 8

Author(s):

H. Benaissa ◽

S. Benatmane ◽

S. Amari ◽

K. O. Obodo ◽

L. Beldi ◽

...

Keyword(s):

Density Functional ◽

Magnetic Behavior ◽

Binary Compound ◽

Generalized Gradient ◽

Functional Theory ◽

Half Metallic ◽

Spintronic Devices ◽

Zinc Blende ◽

Ab Initio Prediction ◽

Spin Polarized

Using density-functional theory within the generalized-gradient approximation, we explore the magnetic behavior induced by nonmagnetic atoms Ra and Bi in RaBi binary compound in five crystalline structures (rocksalt (B1), CsCl (B2), ZB (B3), WZ (B4) and NiAs (B8[Formula: see text]. In all the structures considered, the ferromagnetic (FM) phase is energetically less favorable compared to the paramagnetic phase except in the ZB and WZ structures. In the (FM) ZB and WZ structures, we obtained that the spin polarized 6[Formula: see text] orbitals of bismuth in the RaBi compound results in a half-metallic (HM-FM) ferromagnet with an integer magnetic moment of 1[Formula: see text][Formula: see text] per formula unit. We calculated spin flip gaps (half-metallic gaps) of 0.16 and 0.18[Formula: see text]eV within GGA-PBE approach, 0.40[Formula: see text]eV and 0.33[Formula: see text]eV with mBJ-GGA-PBE approach for ZB and WZ structures, respectively. The RaBi compound in ZB and WZ structures would have potential application in spintronic devices.

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

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.535-537.1291 ◽

2012 ◽

Vol 535-537 ◽

pp. 1291-1294 ◽

Cited By ~ 2

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.

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Electronic structure of cubic BaTbO3 from first-principles pseudopotential calculations

Canadian Journal of Physics ◽

10.1139/p06-008 ◽

2006 ◽

Vol 84 (2) ◽

pp. 115-120 ◽

Cited By ~ 3

Author(s):

G Y Gao ◽

K L Yao ◽

Z L Liu

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional ◽

First Principles Calculations ◽

Generalized Gradient ◽

Functional Theory ◽

Exchange Correlation ◽

Pseudopotential Calculations ◽

Correlation Potential ◽

Density Contour

First-principles calculations of the electronic structure are performed for cubic BaTbO3 using the plane-wave pseudopotential method within the framework of density functional theory and using the generalized gradient approximation for the exchange-correlation potential. Our calculations show that cubic BaTbO3 is metallic, and that this metallic character is mainly governed by the Tb 4f electrons and the hybridization between the Tb 5d and O 2p states. From the analysis of the density of states, band structure, and charge density contour, we find that the chemical bonding between Tb and O is covalent while that between Ba and TbO3 is ionic. PACS Nos.: 71.15.Mb, 71.20.-b

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Electronic structure, Mechanical and Thermodynamic properties of CoYSb (Y= Cr, Mo, W) half-Heusler compounds as potential spintronic materials

10.21203/rs.3.rs-1033376/v1 ◽

2021 ◽

Author(s):

O. T. Uto ◽

J. O. Akinlami ◽

S. Kenmoe ◽

G. A. Adebayo

Keyword(s):

Density Functional ◽

Electronic Band Structure ◽

Structural Phase ◽

Covalent Bond ◽

Stable Phase ◽

Type I ◽

Generalized Gradient ◽

Electronic Density ◽

Electronic Band ◽

Half Metallic

Abstract The CoYSb (Y = Cr, Mo and W) compounds which are XYZ type half-Heusler alloys and also exist in the face centred cubic MgAgAs-type struc-ture conform to F ̄43m space group. In the present work, these compoundsare investigated in different atomic arrangements called, Type-I, Type-II andType-III phases, using Generalized Gradient Approximation (GGA) in the Density Functional Theory (DFT) implemented in QE (Quantum EspressoAb-Initio Simulation Package). The ferromagnetic state of these alloys is studied after investigating their stable structural phase. The calculated electronic band structure and the total electronic density of states indicated nearly half-metallic behaviour in CoMoSb with a possibility of being used in spintronic application, metallic in CoWSb and half-metallic in CoCrSb, with the minority spin band gap of 0.81 eV. Furthermore, the calculated mechanical properties predicted an anisotropic behaviour of these alloys in the stable phase. Finally, due to its high Debye temperature value, CoCrSb possesses a stronger covalent bond than CoMoSb and CoWSb, respectively.

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Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

Scientific Research Journal ◽

10.24191/srj.v16i2.6359 ◽

2019 ◽

Vol 16 (2) ◽

pp. 77 ◽

Cited By ~ 1

Author(s):

Muhammad Zamir Mohyedin ◽

Afiq Radzwan ◽

Mohammad Fariz Mohamad Taib ◽

Rosnah Zakaria ◽

Nor Kartini Jaafar ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

Density Functional ◽

Local Density ◽

Computer Code ◽

First Principles Calculation ◽

Generalized Gradient ◽

Exchange Correlation ◽

Percentage Difference ◽

Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

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