scholarly journals Half-metallicity in new Heusler alloys Mn2ScZ (Z = Si, Ge, Sn)

RSC Advances ◽  
2020 ◽  
Vol 10 (13) ◽  
pp. 7661-7670 ◽  
Author(s):  
Mahesh Ram ◽  
Atul Saxena ◽  
Abeer E. Aly ◽  
Amit Shankar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correction Term ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
Functional Theory ◽  
Full Heusler ◽  
Full Heusler Alloys

Study of half-metallicity has been performed in a new series of Mn2ScZ (Z = Si, Ge and Sn) full Heusler alloys using density functional theory with the calculation and implementation of a Hubbard correction term (U).

scholarly journals Exploring half-metallic Co-based full Heusler alloys using a DFT+U method combined with linear response approach

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30462-30478 ◽  
Author(s):  
Kenji Nawa ◽  
Yoshio Miura
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Linear Response ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

A density functional theory (DFT)+U method based on linear response (LR) theory was applied to investigate the electronic structures of Co-based full Heusler alloys of ternary Co2YSi and quaternary Co2(Y,Mn)Si.

Ab initio predictions of stability, half-metallicity and magnetism in Co2NbAl and Co2ZrAl full-Heusler alloys

Vacuum ◽  
2021 ◽  
pp. 110418
Author(s):  
Yutong Li ◽  
Jingchuan Zhu ◽  
Ramesh Paudel ◽  
Jingtao Huang ◽  
Fei Zhou
Keyword(s):  
Ab Initio ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
Full Heusler ◽  
Full Heusler Alloys

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.

Electronic, magnetic, vibrational, and X-ray spectroscopy of inverse full-Heusler Fe2IrSi alloy

2021 ◽  
Author(s):  
Lalrinkima ◽  
C. E. Ekuma ◽  
T. C. Chibueze ◽  
L. A. Fomin ◽  
I. V. Malikov ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectroscopy ◽  
Density Functional ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption ◽  
Full Heusler

The electronic, magnetic, structural, vibrational, and X-ray absorption spectroscopy of inverse full-Heusler Fe2IrSi alloy has been studied from density functional theory (DFT). The XA-phase with FM-configuration is the most stable one, structurally and thermodynamically.

Stable half-metallicity in the (001)-oriented thin films of Co-doped full-Heusler alloys Ti2Fe1−x Co x Sn (x=0.00, 0.25, 0.50, 0.75 or 1.00)

2020 ◽  
Vol 32 (32) ◽  
pp. 325001
Author(s):  
Iltaf Muhammad ◽  
Jian-Min Zhang ◽  
Anwar Ali ◽  
Muhammad Mushtaq ◽  
Suleman Muhammad
Keyword(s):  
Thin Films ◽  
Heusler Alloys ◽  
Half Metallicity ◽  
Full Heusler ◽  
Full Heusler Alloys ◽  
Co Doped
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