Electronic structures and magnetic properties ofLaAVMoO6(A=Ca,Sr,Ba): Investigation of possible half-metallic antiferromagnets

In this work, first-principles calculations have been used to investigate the electronic structures, magnetic properties, and half-metallic nature of the newly designed quaternary Heusler compounds ZrVTiAl and ZrVTiGa.

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ELECTRONIC STRUCTURES AND MAGNETISM IN Cu-DOPED ZnO MONOLAYER

Modern Physics Letters B ◽

10.1142/s0217984913502047 ◽

2013 ◽

Vol 27 (28) ◽

pp. 1350204 ◽

Cited By ~ 2

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.

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Electronic structures, magnetic properties and mechanical stability of half-metallic quaternary Heusler CoMnVTe

Applied Physics A ◽

10.1007/s00339-020-04094-0 ◽

2020 ◽

Vol 126 (11) ◽

Author(s):

H. M. Huang ◽

H. J. Zhou ◽

G. Y. Liu ◽

A. Laref ◽

L. M. Liu

Keyword(s):

Magnetic Properties ◽

Electronic Structures ◽

Mechanical Stability ◽

Half Metallic

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Electronic Structures and Magnetism of DO3-Type Heusler Alloys Rh3M (M=Al, Ga, In, Si)

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.644-650.4880 ◽

2014 ◽

Vol 644-650 ◽

pp. 4880-4883

Author(s):

L Zhang ◽

M.X. Hao ◽

Y.C. Gao ◽

X. Gao

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Electronic Structures ◽

Heusler Alloys ◽

Lattice Parameters ◽

First Principle ◽

Half Metallic ◽

Lattice Constants ◽

First Principle Calculations

We investigate the electronic structure and magnetism of DO3-type Heusler alloys Rh3M (M = Al, Ga, In, Si) using the first-principle calculations. The Rh3Si have been predicted to be half-metallic ferromagent at their equilibrium lattice constants. The effect of lattice parameters on the electronic structure and magnetic properties is also discussed in detail.

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ChemInform Abstract: New Ternary Rare-Earth Metal Boride Carbides R15B4C14 (R: Y, Gd-Lu) Containing BC2 Units: Crystal and Electronic Structures, Magnetic Properties.

ChemInform ◽

10.1002/chin.201104015 ◽

2010 ◽

Vol 42 (4) ◽

pp. no-no

Author(s):

Volodymyr Babizhetskyy ◽

Arndt Simon ◽

Hansjuergen Mattausch ◽

Kurt Hiebl ◽

Chong Zheng

Keyword(s):

Magnetic Properties ◽

Rare Earth ◽

Rare Earth Metal ◽

Electronic Structures ◽

Earth Metal ◽

Metal Boride

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First-principles study on the electronic structures and magnetic properties of TM-doped (TM = V, Cr, Mn, and Fe) tetragonal ScN monolayer

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2021.167764 ◽

2021 ◽

Vol 527 ◽

pp. 167764

Author(s):

Xiang Lin ◽

Zhuo Mao ◽

Shengjie Dong ◽

Xiaodong Jian ◽

Rong Han ◽

...

Keyword(s):

Magnetic Properties ◽

First Principles ◽

Electronic Structures ◽

First Principles Study

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Magnetic properties and electronic structures of ultrathin SrMnO3 /LaAlO3 (001) heterostructure

Physica B Condensed Matter ◽

10.1016/j.physb.2020.412790 ◽

2021 ◽

Vol 603 ◽

pp. 412790

Author(s):

Xiaorui Hu ◽

Ren R ◽

Haihong Yan ◽

Xinyuan Yuwen ◽

Yinlin Wang

Keyword(s):

Magnetic Properties ◽

Electronic Structures

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The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

Materials Science-Poland ◽

10.1515/msp-2016-0120 ◽

2016 ◽

Vol 34 (4) ◽

pp. 905-915 ◽

Cited By ~ 7

Author(s):

M. Rahmoune ◽

A. Chahed ◽

A. Amar ◽

H. Rozale ◽

A. Lakdja ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Heusler Alloys ◽

Band Gaps ◽

Ferromagnetic Behavior ◽

Full Potential ◽

Energy Bands ◽

Half Metallicity ◽

Half Metallic ◽

Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

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