scholarly journals Investigation of the structural competing and atomic ordering in Heusler compounds Fe 2 NiSi and Ni 2 FeSi under strain condition

2019 ◽  
Vol 6 (9) ◽  
pp. 191007 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
First Principles ◽  
Magnetic Moments ◽  
Applied Strain ◽  
First Principles Calculation ◽  
Cubic Phase ◽  
Strain Condition ◽  
Heusler Compounds ◽  
Atomic Ordering ◽  
Nearest Neighbours ◽  
Full Heusler

The structural competing and atomic ordering of the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under uniform and tetragonal strains have been systematically studied by the first-principles calculation. Both Fe 2 NiSi and Ni 2 FeSi have the XA structure in cubic phase and they show metallic band structures and large magnetic moments (greater than 3 μ B ) at equilibrium condition. Tetragonal distortion can further decrease the total energy, leading to the possible phase transformation. Furthermore, different atom reordering behaviours have been observed: for Fe 2 NiSi, atoms reorder from cubic XA-type to tetragonal L1 0 -type; for Ni 2 FeSi, there is only structural transformation without atom reordering. The total magnetic moments of Fe 2 NiSi and Ni 2 FeSi are mainly contributed by Fe atoms, and Si atom can strongly suppress the moments of Fe atoms when it is present in the nearest neighbours of Fe atoms. With the applied strain, the distance between Fe and Si atoms play an important role for the magnetic moment variation of Fe atom. Moreover, the metallic band nature is maintained for Fe 2 NiSi and Ni 2 FeSi under both uniform and tetragonal strains. This study provides a detailed theoretical analysis about the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under strain conditions.

scholarly journals 171 Scandium-based full Heusler compounds: A comprehensive study of competition between XA and L21 atomic ordering

2019 ◽  
Vol 12 ◽  
pp. 435-446 ◽  
Author(s):  
Yilin Han ◽  
Zongbin Chen ◽  
Minquan Kuang ◽  
Zhuhong Liu ◽  
Xiangjian Wang ◽  
...  
Keyword(s):  
Heusler Compounds ◽  
Atomic Ordering ◽  
Full Heusler ◽  
Comprehensive Study

scholarly journals Strain Conditions for the Inverse Heusler Type Fully Compensated Spin-Gapless Semiconductor Ti2MnAl: A First-Principles Study

Materials ◽  
2018 ◽  
Vol 11 (11) ◽  
pp. 2091 ◽  
Author(s):  
Tie Yang ◽  
Liyu Hao ◽  
Rabah Khenata ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Debye Model ◽  
Pressure Effects ◽  
First Principles Calculation ◽  
Strain Condition ◽  
Functional Theory ◽  
Future Work

In this work, we systematically studied the structural, electronic, magnetic, mechanical and thermodynamic properties of the fully compensated spin-gapless inverse Heusler Ti2MnAl compound under pressure strain condition by applying the first-principles calculation based on density functional theory and the quasi-harmonic Debye model. The obtained structural, electronic and magnetic behaviors without pressure are well consistent with previous studies. It is found that the spin-gapless characteristic is destroyed at 20 GPa and then restored with further increase in pressure. While, the fully compensated ferromagnetism shows a better resistance against the pressure up to 30 GPa and then becomes to non-magnetism at higher pressure. Tetragonal distortion has also been investigated and it is found the spin-gapless property is only destroyed when c/a is less than 1 at 95% volume. Three independent elastic constants and various moduli have been calculated and they all show increasing tendency with pressure increase. Additionally, the pressure effects on the thermodynamic properties under different temperature have been studied, including the normalized volume, thermal expansion coefficient, heat capacity at constant volume, Grüneisen constant and Debye temperature. Overall, this theoretical study presents a detailed analysis of the physical properties’ variation under strain condition from different aspects on Ti2MnAl and, thus, can provide a helpful reference for the future work and even inspire some new studies and lead to some insight on the application of this material.

scholarly journals A first-principles investigation of band inversion in topologically nontrivial Na2AgX (X= As, Sb and Bi) full Heusler compounds

2021 ◽  
Vol 24 (2) ◽  
pp. 23602
Author(s):  
A. Boughena ◽  
S. Benalia ◽  
O. Cheref ◽  
N. Bettahar ◽  
D. Rached
Keyword(s):  
First Principles ◽  
Surface States ◽  
Metallic Surface ◽  
Full Potential ◽  
Topological Order ◽  
Heusler Compounds ◽  
Spin Orbital ◽  
Lmto Method ◽  
Potential Applications ◽  
Full Heusler

Topological nontrivial nature are the latest phases to be discovered in condensed matter physics with insulating bulk band gaps and topologically protected metallic surface states; they are one of the current hot topics because of their unique properties and potential applications. In this paper, we have highlighted a first-principles study of the structural stability and electronic behavior of the Na2AgX (X = As, Sb and Bi) full Heusler compounds, using the Full-Potential Linear Muffin-Tin Orbital (FP-LMTO) method. We have originated that the Hg2CuTi structure is appropriate in all studied materials. The negative values of the calculated formation energies mean that these compounds are energetically stable. The band structure is studied for the two cases relating the existence and the absence of spin-orbital couplings, where all materials are shown to be topologically non-trivial compounds. Spin orbital couplings were noticed to have no significant effect on the electronic properties such as the topological order.

First-Principles Prediction of Structural, Magnetic, Electronic, and Elastic Properties of Full-Heusler Compounds Co2YIn (Y = Ti, V)

2016 ◽  
Vol 29 (9) ◽  
pp. 2225-2233 ◽  
Author(s):  
Salah Khenchoul ◽  
Abdelnasser Guibadj ◽  
Brahim Lagoun ◽  
Abdelhakim Chadli ◽  
Said Maabed
Keyword(s):  
Elastic Properties ◽  
First Principles ◽  
Heusler Compounds ◽  
Full Heusler

scholarly journals Design ofL21-type antiferromagnetic semiconducting full-Heusler compounds: A first principles DFT + GWstudy

2017 ◽  
Vol 121 (5) ◽  
pp. 053903 ◽  
Author(s):  
M. Tas ◽  
E. Şaşıoğlu ◽  
C. Friedrich ◽  
S. Blügel ◽  
I. Galanakis
Keyword(s):  
First Principles ◽  
Heusler Compounds ◽  
Full Heusler

Novel cubic-phase pyrochlore Sb(III)2Sn(IV)2O7 transformed from Sn(II)2Sb(V)2O7: First-principles calculation-based prediction and experimental evidence

2016 ◽  
Vol 110 ◽  
pp. 207-213 ◽  
Author(s):  
Jinwen Shi ◽  
Ya Liu ◽  
Zhenxiong Huang ◽  
Zhaohui Zhou ◽  
Junkai Deng ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
First Principles ◽  
First Principles Calculation ◽  
Cubic Phase

scholarly journals Electronic structure and thermoelectric properties of full Heusler compounds Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb)

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28501-28508
Author(s):  
Yang Hu ◽  
Yurong Jin ◽  
Guangbiao Zhang ◽  
Yuli Yan
Keyword(s):  
Electronic Structure ◽  
Transport Properties ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Transport Theory ◽  
Combination Method ◽  
Heusler Compounds ◽  
Boltzmann Transport ◽  
Boltzmann Transport Theory ◽  
Full Heusler

We investigate the transport properties of bulk Ca2YZ (Y = Au, Hg; Z = As, Sb, Bi, Sn and Pb) by a combination method of first-principles and Boltzmann transport theory.

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