Investigation of the transport, structural and mechanical properties of half-metallic REMnO3 (RE = Ce and Pr) ferromagnets

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 97641-97649 ◽  
Author(s):  
Shakeel Ahmad Khandy ◽  
Dinesh C. Gupta
Keyword(s):  
Mechanical Properties ◽  
Ground State ◽  
First Principles ◽  
Perovskite Oxides ◽  
Systematic Investigation ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure ◽  
Half Metallicity ◽  
Half Metallic

Systematic investigation of the ground state structure, elastic and transport properties, of perovskite oxides REMnO3 (RE = Ce and Pr) has been carried out by first principles calculations. The half-metallicity and ferromagnetism is well explained.

scholarly journals Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principles Calculations

2020 ◽  
Vol 32 (7) ◽  
pp. 2824-2835 ◽  
Author(s):  
Adrien Perrichon ◽  
Erik Jedvik Granhed ◽  
Giovanni Romanelli ◽  
Andrea Piovano ◽  
Anders Lindman ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ground State ◽  
First Principles ◽  
Ground State Structure ◽  
First Principles Calculations ◽  
State Structure

scholarly journals New ferromagnetic half-metallic perovskites for spintronic applications: BaMO3 (M = Mg and Ca)

RSC Advances ◽  
2020 ◽  
Vol 10 (60) ◽  
pp. 36241-36252
Author(s):  
Shabir Ahmad Mir ◽  
Ab Quyoom Seh ◽  
Dinesh C. Gupta
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Mechanical Stability ◽  
Ground State Structure ◽  
State Structure ◽  
Half Metallic ◽  
Computer Based

Herein, first principles computer-based simulations were performed to predict the ground-state structure, mechanical stability, and magneto-electronic properties of BaMO3 (M = Mg and Ca) perovskites, which have not been experimentally synthesized to date.

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

scholarly journals Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1−x)Gex and a superlattice

RSC Advances ◽  
2019 ◽  
Vol 9 (63) ◽  
pp. 36680-36689
Author(s):  
M. Ram ◽  
A. Saxena ◽  
Abeer E. Aly ◽  
A. Shankar
Keyword(s):  
Mechanical Properties ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Heusler Alloys ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Electronic And Magnetic Properties

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations.

Pressure-Induced Tunable Magnetism and Half-Metallic Stability in Co2FeGa Heusler Alloy

2013 ◽  
Vol 477-478 ◽  
pp. 1303-1306
Author(s):  
Qin Xiang Gao
Keyword(s):  
Fermi Level ◽  
First Principles ◽  
Density Functional ◽  
High Energy ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Heusler Compound ◽  
The Density Functional Theory

Using the first-principles calculations within the density functional theory (DFT), we have investigated the structure, magnetism and half-metallic stability of Co2FeGa Heusler compound under pressure from 0 to 50GPa. The results revel that the lattice constant is gradually shrank and total magnetic moment in per unit slightly decreased with increasing pressure, respectively. Moreover, with the increase of the pressure, the Fermi level will move towards high-energy orientation. When the pressure reaches at 30GPa the most stable half-metallicity is observed which the Fermi level is located at the middle of the spin-minority gap.

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