Exploring ferromagnetic half-metallic nature of Cs2NpBr6 via spin polarized density functional theory

2020 ◽  
Vol 29 (6) ◽  
pp. 066102 ◽  
Author(s):  
Malak Azmat Ali ◽  
G Murtaza ◽  
A Laref
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Half Metallic ◽  
Spin Polarized

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 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.

scholarly journals Pd/Pt embedded CN monolayers as efficient catalysts for CO oxidation

2019 ◽  
Vol 21 (46) ◽  
pp. 25743-25748
Author(s):  
Yong-Chao Rao ◽  
Xiang-Mei Duan
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Carbon Nitride ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Functional Theory ◽  
Spin Polarized ◽  
Planar Carbon

The catalytic performance of Pd/Pt embedded planar carbon nitride for CO oxidation has been investigated via spin-polarized density functional theory calculations.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Stability and mobility of supported Nin (n = 1–10) clusters on ZrO2(111) and YSZ(111) surfaces: a density functional theory study

2018 ◽  
Vol 208 ◽  
pp. 87-104 ◽  
Author(s):  
Abdelaziz Cadi-Essadek ◽  
Alberto Roldan ◽  
Nora H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Spin Polarized ◽  
Ni Clusters

We have used spin polarized density functional theory (DFT) to evaluate the geometrical resilience of Ni clusters on ZrO2(111) and YSZ(111).

scholarly journals Discontinuous Behavior of the Pauli Potential in Density Functional Theory as a Function of the Electron Number

2019 ◽  
Author(s):  
Eli Kraisler ◽  
Axel Schild
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electron Systems ◽  
Electron Number ◽  
Functional Theory ◽  
Fractional Number ◽  
Finite Systems ◽  
Pauli Potential ◽  
Spin Polarized ◽  
Orbital Free

<div>The Pauli potential is an essential quantity in orbital-free density-functional theory (DFT) and in the exact electron factorization (EEF) method for many-electron systems. Knowledge of the Pauli potential allows the description of a system relying on the density alone, without the need to calculate the orbitals.</div><div>In this work we explore the behavior of the exact Pauli potential in finite systems as a function of the number of electrons, employing the ensemble approach in DFT. Assuming the system is in contact with an electron reservoir, we allow the number of electrons to vary continuously and to obtain fractional as well as integer values. We derive an expression for the Pauli potential for a spin-polarized system with a fractional number of electrons and find that when the electron number surpasses an integer, the Pauli potential jumps by a spatially uniform constant, similarly to the Kohn-Sham potential. The magnitude of the jump equals the Kohn-Sham gap. We illustrate our analytical findings by calculating the exact and approximate Pauli potentials for Li and Na atoms with fractional numbers of electrons.</div>

Strain modulation on spin transport properties of PTB junction with MoC2 electrodes

2021 ◽  
Author(s):  
Yaoxing Sun ◽  
Bei Zhang ◽  
shidong zhang ◽  
Dan Zhang ◽  
Jiwei Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Functional Theory ◽  
Spintronic Devices ◽  
Spin Polarized ◽  
Electron Transport Properties ◽  
Strain Modulation

Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

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