Predictions on structural, electronic, magnetic and thermal properties of new Heusler alloys Cr$$_{{{2}}}$$NbSi$$_{{1-x}}$$Ge$$_{{x }}$$ from first-principles calculations

By first-principles calculations, for Heusler alloys Pd2CrZ (Z = Al, Ga, In, Tl, Si, Sn, P, As, Sb, Bi, Se, Te, Zn), the effect of Zn doping on their phase transition and electronic structure has been studied in this work.

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Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

Applied Sciences ◽

10.3390/app9050964 ◽

2019 ◽

Vol 9 (5) ◽

pp. 964 ◽

Cited By ~ 4

Author(s):

Haopeng Zhang ◽

Wenbin Liu ◽

Tingting Lin ◽

Wenhong Wang ◽

Guodong Liu

Keyword(s):

Magnetic Properties ◽

Structural Stability ◽

Phase Stability ◽

First Principles ◽

Magnetic Moments ◽

Heusler Alloys ◽

Atomic Radius ◽

Tetragonal Distortion ◽

Stable Phase ◽

First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

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First-principles calculations of structural, electronic, elastic and thermal properties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)

Transactions of Nonferrous Metals Society of China ◽

10.1016/s1003-6326(15)63680-9 ◽

2015 ◽

Vol 25 (3) ◽

pp. 915-925 ◽

Cited By ~ 13

Author(s):

B. GHEBOULI ◽

M.A. GHEBOULI ◽

M. FATMI ◽

L. LOUAIL ◽

T. CHIHI ◽

...

Keyword(s):

Thermal Properties ◽

First Principles ◽

First Principles Calculations

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

RSC Advances ◽

10.1039/c9ra06903h ◽

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.

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Coexistence of half-metallicity and martensitic transition in Co2VGa1Sb (x = 0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments

Computational Materials Science ◽

10.1016/j.commatsci.2019.04.026 ◽

2019 ◽

Vol 165 ◽

pp. 34-39 ◽

Cited By ~ 2

Author(s):

Yinsheng Huang ◽

Chao Jing ◽

Jianfu Li ◽

Yuanlei Zhang ◽

Zhe Li ◽

...

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Martensitic Transition ◽

First Principles Calculations ◽

Half Metallicity

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Elastic, electronic and thermal properties of topological insulator SmB6: first-principles calculations

The Philosophical Magazine A Journal of Theoretical Experimental and Applied Physics ◽

10.1080/14786435.2017.1290847 ◽

2017 ◽

Vol 97 (14) ◽

pp. 1144-1156 ◽

Cited By ~ 2

Author(s):

Li Li ◽

Cui-E Hu ◽

Mei Tang ◽

Yan Cheng ◽

Guang-Fu Ji

Keyword(s):

Thermal Properties ◽

Topological Insulator ◽

First Principles ◽

First Principles Calculations

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Predictions on structural, electronic, magnetic and thermal properties of new Heusler alloys Cr$$_{{{2}}}$$NbSi$$_{{1-x}}$$Ge$$_{{x }}$$ from first-principles calculations

Electronic, magnetic and thermal properties of Co2Cr Fe1−X (X=Al, Si) Heusler alloys: First-principles calculations

First-principles calculations to investigate pressure effect on mechanical and thermal properties of ZrAl2

First-principles calculations to investigate structural, magnetic, electronic and elastic properties of full-Heusler alloys Co2MB (M=V, Mn)

Prediction of the structure, magnetic properties, and martensitic transition of Mg-V-Ga Heusler alloys using first-principles calculations

Effect of Zn doping on phase transition and electronic structures of Heusler-type Pd2Cr-based alloys: from normal to all-d-metal Heusler

Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

First-principles calculations of structural, electronic, elastic and thermal properties of phase M2SiC (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta and W)

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

Coexistence of half-metallicity and martensitic transition in Co2VGa1Sb (x = 0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments

Elastic, electronic and thermal properties of topological insulator SmB6: first-principles calculations

Coexistence of half-metallicity and martensitic transition in Co2VGa1Sb (x = 0, 0.25 and 0.5) Heusler alloys: First-principles calculations combined with structural experiments