scholarly journals Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds

2019 ◽  
Vol 9 (5) ◽  
pp. 883 ◽  
Author(s):  
Wenbin Liu ◽  
Xiaoming Zhang ◽  
Hongying Jia ◽  
Rabah Khenata ◽  
Xuefang Dai ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Magnetic Moment ◽  
Density Functional ◽  
Total Magnetic Moment ◽  
Heusler Compounds ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Theoretical Investigations ◽  
Valence Electrons

The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μB per formula unit and obeys the Slater-Pauling rule, Mt = Zt − 18 (Mt and Zt represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds.

scholarly journals First principles calculation of Manganese based half Heusler compounds

2020 ◽  
Keyword(s):  
Density Functional ◽  
Magnetic Moments ◽  
First Principles Calculation ◽  
Heusler Compounds ◽  
Functional Theory ◽  
Diverse Range ◽  
Half Metallic ◽  
The Density Functional Theory ◽  
Valence Electrons ◽  
Small Band

The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters. We have studied four half-Heusler compounds MnFeIn, MnFeGa, MnNiAs and MnNiSb. The nature and properties of half-heusler compounds can be studied on the bases of their valance electron count. In this paper, Fe based compounds have 18 valence electrons; whereas 22 valence electrons in Ni based. The Density Functional Theory (DFT) has been performed with WIEN2k code. Ni based compounds with Mn located at octahedral sites are half-metals as revealed from the Density of States (DoS) and band structure calculations. In all of them, spin-up channels are conducting; whereas in MnNiAs and MnNiSb spin-down channels have the small band gaps. MnNiAs and MnNiSb exhibit half-metallic property with integer magnetic moments of 4 μB per formula unit and half-metallic gaps of 0.15 and 0.17 eV at their equilibrium volume respectively.

Ferrimagnetic Half-Metallicity of the New Quaternary Heusler Alloy CoCrScIn: FP-LAPW Method

SPIN ◽  
2021 ◽  
Vol 11 (02) ◽  
pp. 2150017
Author(s):  
Halima Hamada ◽  
Keltouma Boudia ◽  
Friha Khelfaoui ◽  
Kadda Amara ◽  
Toufik Nouri ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Structural Parameters ◽  
Magnetic Transition ◽  
Plane Waves ◽  
Full Potential ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Magnetic Transition Temperature ◽  
Half Metallic

The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43[Formula: see text]eV. The total magnetic moment of 3[Formula: see text][Formula: see text] and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr-[Formula: see text] and Co-[Formula: see text] spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7[Formula: see text]K.

scholarly journals Free-radical gases on two-dimensional transition-metal disulfides (XS2, X = Mo/W): robust half-metallicity for efficient nitrogen oxide sensors

2018 ◽  
Vol 9 ◽  
pp. 1641-1646 ◽  
Author(s):  
Chunmei Zhang ◽  
Yalong Jiao ◽  
Fengxian Ma ◽  
Sri Kasi Matta ◽  
Steven Bottle ◽  
...  
Keyword(s):  
Free Radical ◽  
Transition Metal ◽  
Density Functional ◽  
Single Layer ◽  
Metal Sulfides ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Gas Molecules ◽  
High Level

The detection of single gas molecules is a highly challenging work because it requires sensors with an ultra-high level of sensitivity. By using density functional theory, here we demonstrate that the adsorption of a paramagnetic unpaired free radical gas (NO) on a monolayer of XS2 (X = Mo, W) can trigger the transition from semiconductor to half metal. More precisely, the single-layer XS2 (X = Mo, W) with NO adsorbed on it would behave like a metal in one spin channel while acting as a semiconductor in the other spin orientation. The half-metallicity is robust and independent of the NO concentration. In contrast, no half-metallic feature can be observed after the adsorption of other free radical gases such as NO2. The unique change in electronic properties after the adsorption of NO on transition-metal sulfides highlights an effective strategy to distinguish NO from other gas species by experimentally measuring spin-resolved transmission. Our results also suggest XS2 (X = Mo, W) nanosheets can act as promising nanoscale NO sensors.

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.

Tunable Magnetism and Half-Metallic Stability in Si-Doped Hg2CuTi-Type Ti2CoGa Alloy

2012 ◽  
Vol 229-231 ◽  
pp. 130-133 ◽  
Author(s):  
Bo Wu ◽  
Yu Feng ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Density Functional ◽  
Magnetic Moments ◽  
Half Metallicity ◽  
Functional Theory ◽  
Half Metallic ◽  
Lattice Constants ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Si Doped ◽  
Direct Hybridization

Using the ab-initio calculations within the density functional theory (DFT), we have investigated the electronic structure, magnetism and half-metallic stability of Si-doped Heusler compound Ti2CoGa with Hg2CuTi-type structure. The results revel that the lattice constants and total magnetic moments in per unit obey the Vegard’s rule and the Slater-Pauling rule well, respectively. The most stable half-metallicity occurs at doping concentration x=0.75 because the Fermi level is located at the middle of the spin-minority gap. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Influence of Co and Mn substitution on magnetic properties of novel Y2FeSi Heusler alloy

2021 ◽  
Vol 35 (05) ◽  
pp. 2150088
Author(s):  
G. Kasprzak ◽  
J. Rzacki
Keyword(s):  
Magnetic Properties ◽  
Spin Polarization ◽  
Magnetic Moment ◽  
Density Functional ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Total Magnetic Moment ◽  
Functional Theory ◽  
Structure Changes ◽  
Mn Substitution

This paper presents results of density functional theory (DFT) studies on structural, electronic, and magnetic properties of novel Y2FeSi Heusler material characterized by spin polarization at Fermi level of [Formula: see text] and magnetic moment of 1.56 [Formula: see text]. The total magnetic moment of investigated material is dominated by Iron sites, while magnetic moments coming from Yttrium sites are aligned antiparallel to the Iron. Here, we introduced Co and Mn substitutions to alter the magnetic and electronic properties of the studied material. The Heusler alloys are very sensitive to electronic structure changes induced by ionic substitutions, which allowing to specifically modulate their properties. The Co-substitution lowered the total magnetic moment to [Formula: see text][Formula: see text]1.20 [Formula: see text] and Mn caused a rise to [Formula: see text][Formula: see text]1.93 [Formula: see text]. Introduction of Mn resulted in [Formula: see text] spin polarization. We hope that this study will promote further theoretical as well as experimental interest in these types of compounds.

scholarly journals Structural, Electronic, Magnetic, Mechanic and Thermodynamic Properties of the Inverse Heusler Alloy Ti2NiIn Under Pressure

Crystals ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 429 ◽  
Author(s):  
Tie Yang ◽  
Jieting Cao ◽  
Xiaotian Wang
Keyword(s):  
Thermodynamic Properties ◽  
Heusler Alloy ◽  
Density Functional ◽  
Mechanical Stability ◽  
Electronic Band Structure ◽  
Debye Model ◽  
Half Metallicity ◽  
Electronic Band ◽  
Functional Theory ◽  
Valence Electrons

Structural, electronic, magnetic and mechanic properties of the inverse Heusler alloy Ti2NiIn under different pressure are systematically studied with density functional theory (DFT). The equilibrium lattice constant and electronic band structure at null pressure are obtained to be consistent with previous work. Under currently applied static pressure from 0 GPa to 50 GPa, it is found that the half-metallicity of the material is maintained and the total magnetic moment (Mt) is kept at 3 µB, which obeys the Slater–Pauling rule, Mt = Zt − 18, where Zt is the total number of valence electrons. Besides, the effect of the tetragonal distortion was studied and it is found that the magnetic property of Ti2NiIn is almost unchanged. Several mechanical parameters are calculated including three elastic constants, bulk modulus B, Young’s modulus E, and shear modulus S and the mechanical stability is examined accordingly. Furthermore, the thermodynamic properties, such as the heat capacity CV, the thermal expansion coefficient α, the Grüneisen constant γ and the Debye temperature ΘD, are computed by using the quasi-harmonic Debye model within the same pressure range at a series of temperature from 0 to 1500 K. This theoretical study provides detailed information about the inverse Heusler compound Ti2NiIn from different aspects and can further lead some insight on the application of this material.

Mechanical and half-metallic properties of half-Heusler CoCrSn

2018 ◽  
Vol 32 (01) ◽  
pp. 1850006
Author(s):  
Hai-Ming Huang ◽  
Ze-Dong He ◽  
Chuan-Kun Zhang ◽  
Shi-Jun Luo
Keyword(s):  
Magnetic Moment ◽  
Total Magnetic Moment ◽  
Ductile Material ◽  
Half Metallic ◽  
Lattice Constants ◽  
Half Metal ◽  
Valence Electrons ◽  
Relationship Of ◽  
First Time ◽  
The Relationship

Electronic and elastic properties of the half-Heusler CoCrSn are calculated using first-principles method. The results show that CoCrSn is a half-metallic ferrimagnetism with the total magnetic moment of 1.00 [Formula: see text] per formula unit at equilibrium lattice constant. The results agree well with the Slatere–Pauling rule based on the relationship of valence electrons and total magnetic moment. The half-Heusler CoCrSn maintains the half-metallic stability within the lattice constants ranging from 5.17 Å to 5.91 Å in GGA, from 5.24 Å to 5.89 Å in GGA[Formula: see text]+[Formula: see text]SOC, and from the 4.63 Å to 6.18 Å in GGA[Formula: see text]+[Formula: see text]U, respectively. The mechanical parameters of CoCrSn, such as elastic constants, bulk modulus, shear modulus, Pough’s ratio, Frantesvich ratio, Young’s modulus, Poisson’s ratio, Kleinman parameter and Debye temperature are calculated for the first time, and the results show that it is mechanically stable and is a ductile material. The studies show that the half-Heusler CoCrSn is a promising half-metal in spintronics.

scholarly journals Structural, magneto-electronic and thermophysical properties of the new d0 quaternary heusler compounds KSrCZ (Z =P, As, Sb)

2020 ◽  
Vol 66 (3 May-Jun) ◽  
pp. 265
Author(s):  
A. Taleb ◽  
A. Chahed ◽  
M. Boukli ◽  
H. Rozale ◽  
B. Amrani ◽  
...  
Keyword(s):  
Density Functional ◽  
Full Potential ◽  
Heusler Compounds ◽  
Half Metallicity ◽  
Half Metallic ◽  
Plane Wave Method ◽  
Physical Response ◽  
Device Applications ◽  
Frame Work ◽  
Linearized Augmented Plane Wave

Investigation of band structure and thermo-physical response of the d0 new quaternary Heusler compounds KSrCZ (Z = P, As, Sb) within the frame work of density functional theory with full potential linearized augmented plane wave method has been analyzed. Results showed that type-Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μB and a half-metallic gap EHM of 0.292, 0.234, and 0.351 eV, respectively. The half-metallicity of KSrCZ (Z = P, As, Sb) compounds can be kept in a quite large hydrostatic strain. Thermoelectric properties of the KSrCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds demonstrates higher figure of merit. The properties of half-metallicity and higher Seebeck coefficient makes these materials a promising candidates for thermoelectric and spintronic device applications. 

Physical Properties of RhCrZ (Z= Si, Ge, P, As) Half-Heusler Compounds: A First-Principles Study

2020 ◽  
Vol 13 (1) ◽  
pp. 29-46
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Density Functional ◽  
Structural Parameters ◽  
Mean Field Approximation ◽  
Cubic Phase ◽  
Full Potential ◽  
Heusler Compounds ◽  
Half Metallicity ◽  
Half Metallic

We use the first-principles-based density functional theory with full potential linearized augmented plane wave method in order to investigate the structural, elastic, electronic, magnetic and thermoelectric properties of RhCrZ (Z= Si, Ge, P, As) Half-Heusler compounds. The preferred configurations of the RhCrZ alloys are all type a. The structural parameters are in good agreement with the available theoretical results. The Young’s and shear modulus, Poisson’s ratio, sound velocities, Debye temperature and melting temperature have been calculated. Furthermore, the elastic constants Cij and the related elastic moduli confirm their stability in the cubic phase and demonstrate their ductile nature. The compounds RhCrSi, RhCrGe, RhCrP and RhCrAs are found to be half-metallic ferrimagnets (HMFs) with a half-metallic gap EHM of 0.37, 0.35, 0.25 and 0.02 eV, respectively. The half-metallicity of RhCrZ (Z= Si, Ge, P, As) compounds can be kept in a quite large hydrostatic strain and tetragonal distortion. The Curie temperatures of RhCrSi, RhCrGe, RhCrP and RhCrAs compounds are estimated to be 952, 1261, 82 and 297 K, respectively, in the mean field approximation (MFA). Thermoelectric properties of the RhCrZ (Z= Si, Ge, P, As) materials are additionally computed over an extensive variety of temperatures and it is discovered that RhCrAs demonstrates higher figure of merit than RhCrSi, RhCrGe and RhCrP. The properties of half-metallicity and higher Seebeck coefficient make this material a promising candidate for thermoelectric and spintronic device applications

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