Ab initio study of Cr substitution for Co in the Heusler alloy Co2CrAl: Half-metallicity and adjustable magnetic moments

2008 ◽  
Vol 403 (10-11) ◽  
pp. 1797-1802 ◽  
Author(s):  
Hongzhi Luo ◽  
Li Ma ◽  
Zhiyong Zhu ◽  
Guangheng Wu ◽  
Heyan Liu ◽  
...  
Keyword(s):  
Ab Initio ◽  
Heusler Alloy ◽  
Magnetic Moments ◽  
Ab Initio Study ◽  
Half Metallicity ◽  
Cr Substitution

Magnetism and Half-Metallicity in (100) Surface of Inverse Heusler Mn2CoSb

2014 ◽  
Vol 1015 ◽  
pp. 377-380
Author(s):  
Tao Chen ◽  
Ying Chen ◽  
Yin Zhou ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Heusler Alloy ◽  
Density Functional ◽  
Magnetic Moments ◽  
Surface States ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Functional Theory

Using the first-principles calculations within density functional theory (DFT), we investigated the electronic and magnetic properties of (100) surface of inverse Heusler alloy Mn2CoSb with five different terminations. Our work reveals that the surface Mn atom moves to vacuum while surface Co atom moves to slab. Moreover, duo to the reason that the surface atom lost half of the nearest atoms with respect to the bulk phase, resulting in the decrease of hybridization, the atom-resolved spin magnetic moments of surface atoms are enhanced. Further investigation on DOS and PDOS showed that half-metallicity was preserved only in SbSb-termination while was destroyed in MnCo-, MnSb-, MnMn-, and CoCo-termination due to the appearance of surface states.

scholarly journals Electronic and Magnetic Properties of Li1.5Mn0.5As Alloys in the Cu2Sb Structure

2013 ◽  
Vol 702 ◽  
pp. 231-235 ◽  
Author(s):  
C.Y. Fong ◽  
Liam Damewood ◽  
L.H. Yang ◽  
C. Felser
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Lattice Constant ◽  
Magnetic Moments ◽  
The Other ◽  
Half Metallicity ◽  
Ionic Model ◽  
Half Metals ◽  
Ferromagnetic Metals

We investigated two formula-units of Li1.5Mn0.5As alloys, such as Li3MnAs2, in the Cu2Sb crystal structure using an ab-initio algorithm. By interchanging Mn with each Li located at different positions of the Li4As2unit cell, four separate alloys are formed. At the optimized lattice constant, two of these alloys are predicted to be ferromagnetic metals and the other two are half metals. The possibility of half metallicity in the first two is also explored. Both the modified Slater-Pauling-Kübler rule and the ionic model can characterize the magnetic moments of the half metals.

Ab initio study of NMR shielding of alkali earth metal ions in water complexes and magnetic moments of alkali earth metal nuclei

2013 ◽  
Vol 588 ◽  
pp. 57-62 ◽  
Author(s):  
Andrej Antušek ◽  
Pawel Rodziewicz ◽  
Dariusz Ke¸dziera ◽  
Anna Kaczmarek-Ke¸dziera ◽  
Michał Jaszuński
Keyword(s):  
Metal Ions ◽  
Ab Initio ◽  
Magnetic Moments ◽  
Earth Metal ◽  
Ab Initio Study ◽  
Alkali Earth Metal ◽  
Alkali Earth

ChemInform Abstract: Ab initio Study of V2CuAl as a New Ternary Heusler Alloy.

ChemInform ◽  
2014 ◽  
Vol 45 (29) ◽  
pp. no-no
Author(s):  
Fei Wang ◽  
Lei Feng ◽  
Dongmei Zhang ◽  
Qingguo Tang ◽  
Haifeng Liu
Keyword(s):  
Ab Initio ◽  
Heusler Alloy ◽  
Ab Initio Study

Ab initio predictions of magnetism and half-metallicity of (111)-surfaces of Co2CrSi full-Heusler alloy

Vacuum ◽  
2021 ◽  
pp. 110455
Author(s):  
Yutong Li ◽  
Jingchuan Zhu ◽  
Ramesh Paudel ◽  
Jingtao Huang ◽  
Fei Zhou
Keyword(s):  
Ab Initio ◽  
Heusler Alloy ◽  
Half Metallicity ◽  
Full Heusler

Ab initio investigation of supported Au–Mn nanowires

2017 ◽  
Vol 31 (13) ◽  
pp. 1750142 ◽  
Author(s):  
K. M. Tsysar ◽  
S. V. Kolesnikov ◽  
I. I. Sitnikov ◽  
A. M. Saletsky
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Critical Temperature ◽  
Size Effect ◽  
Ab Initio ◽  
Kinetic Monte Carlo ◽  
Magnetic Moments ◽  
Ab Initio Study ◽  
Kinetic Monte Carlo Simulation ◽  
Strong Size Effect

We present an ab initio study of surface supported Au–Mn nanowires. Three different substrates are discussed: Cu(110), stepped Cu(111) and Si(001) surface. The emergence of stable antiferromagnetic (AFM) solutions in Au–Mn nanowires was found in all three cases. We found the nonzero magnetic moments of Mn atoms, however, the bulk of manganese is paramagnetic. The critical temperature of the Au–Mn wires is calculated by means of kinetic Monte Carlo simulation. The strong size-effect of the critical temperature is demonstrated.

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