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

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.

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

Jordan Journal of Physics ◽

10.47011/13.1.3 ◽

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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Half-metallicity and optoelectronic properties of V-doped zincblende ZnS and CdS alloys

International Journal of Modern Physics B ◽

10.1142/s021797921650034x ◽

2016 ◽

Vol 30 (08) ◽

pp. 1650034 ◽

Cited By ~ 9

Author(s):

Mohammed El Amine Monir ◽

H. Baltache ◽

R. Khenata ◽

G. Murtaza ◽

R. Ahmed ◽

...

Keyword(s):

Magnetic Moment ◽

Density Functional ◽

Spin Exchange ◽

Electronic Band Structure ◽

Magnetic Behavior ◽

Full Potential ◽

Generalized Gradient ◽

Half Metallicity ◽

Electronic Band ◽

Half Metallic

In this paper, spin-polarized density functional calculations on the structural, electronic, optical and magnetic properties of the zincblende structure of the [Formula: see text] and [Formula: see text] alloys at [Formula: see text] in the ferromagnetic (FM) ordering has been investigated. The study is accomplished using the full-potential (FP) linearized augmented plane wave plus local orbital (LAPW[Formula: see text]lo) self-consistent scheme of calculations. To incorporate the exchange correlation component in the total energy calculations of the crystal, Perdew–Burke and Ernzerhof (PBE) parameterization for the generalized gradient approximation (GGA) and GGA[Formula: see text]U are employed. Basically, for both alloys, to address their structural properties, we calculated their equilibrium lattice constants, bulk moduli as well as pressure derivatives. In general, from the analysis of the obtained electronic band structure of these alloys, the half-metallic nature of [Formula: see text] and nearly half-metallic nature of the [Formula: see text] alloy are demonstrated. The plotted density of states (DOS) curves project spin-exchange splitting energy [Formula: see text] and [Formula: see text] as generated by V-3d states. It has been clearly evident that the effective potential results for the spin-down case are more striking than for the spin-up case. In order to describe the magnetic behavior of these alloys, the exchange constants [Formula: see text] (valence band) and [Formula: see text] (conduction band) as well as the magnetic moment values are estimated. The calculated results of the magnetic moment show that the main source in the reduction of the local magnetic moment of V in the alloys in comparison with its free value is a [Formula: see text]–[Formula: see text] orbital hybridization and partial transfer to nonmagnetic sites of (Zn, S) and (Cd, S) in [Formula: see text] and [Formula: see text] alloys. In addition, a study concerning optical properties, such as the refractive index, reflectivity and absorption coefficients is performed to determine their potential for optical and optoelectronic devices.

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The effect of pressure and alloying on half-metallicity of quaternary Heusler compounds CoMnYZ (Z = Al, Ga, and In)

Materials Science-Poland ◽

10.1515/msp-2016-0120 ◽

2016 ◽

Vol 34 (4) ◽

pp. 905-915 ◽

Cited By ~ 7

Author(s):

M. Rahmoune ◽

A. Chahed ◽

A. Amar ◽

H. Rozale ◽

A. Lakdja ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Heusler Alloys ◽

Band Gaps ◽

Ferromagnetic Behavior ◽

Full Potential ◽

Energy Bands ◽

Half Metallicity ◽

Half Metallic ◽

Electronic And Magnetic Properties

AbstractIn this work, first-principles calculations of the structural, electronic and magnetic properties of Heusler alloys CoMnYAl, CoMnYGa and CoMnYIn are presented. The full potential linearized augmented plane waves (FP-LAPW) method based on the density functional theory (DFT) has been applied. The structural results showed that CoMnYZ (Z = Al, Ga, In) compounds in the stable structure of type 1+FM were true half-metallic (HM) ferromagnets. The minority (half-metallic) band gaps were found to be 0.51 (0.158), 0.59 (0.294), and 0.54 (0.195) eV for Z = Al, Ga, and In, respectively. The characteristics of energy bands and origin of minority band gaps were also studied. In addition, the effect of volumetric and tetragonal strain on HM character was studied. We also investigated the structural, electronic and magnetic properties of the doped Heusler alloys CoMnYGa1−xAlx, CoMnYAl1−xInx and CoMnYGa1−xInx (x = 0, 0.25, 0.5, 0.75, 1). The composition dependence of the lattice parameters obeys Vegard’s law. All alloy compositions exhibit HM ferromagnetic behavior with a high Curie temperature (TC).

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Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

SPIN ◽

10.1142/s2010324720500137 ◽

2020 ◽

Vol 10 (02) ◽

pp. 2050013 ◽

Cited By ~ 1

Author(s):

Amina Aiche ◽

Abdelkader Tadjer ◽

Hadj Moulay Ahmed Mazouz ◽

Bendouma Doumi ◽

Houari Khachai

Keyword(s):

Magnetic Properties ◽

Electronic Structure ◽

Density Functional ◽

Double Exchange ◽

Ferromagnetic State ◽

Spin Splitting ◽

Full Potential ◽

Generalized Gradient ◽

Metallic Behavior ◽

Half Metallic

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

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Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

International Journal of Modern Physics B ◽

10.1142/s0217979217502265 ◽

2017 ◽

Vol 31 (30) ◽

pp. 1750226 ◽

Cited By ~ 4

Author(s):

H. Baaziz ◽

Dj. Guendouz ◽

Z. Charifi ◽

S. Akbudak ◽

G. Uğur ◽

...

Keyword(s):

Thermodynamic Properties ◽

Bulk Modulus ◽

Density Functional ◽

Local Density ◽

Structural Parameters ◽

Structural Phase ◽

Full Potential ◽

Generalized Gradient ◽

Metallic Behavior ◽

Spin Polarized

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 [Formula: see text]B. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C[Formula: see text] and C[Formula: see text], the entropy [Formula: see text] and the Grüneisen parameter [Formula: see text] have been foreseen at expanded pressure and temperature ranges.

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Theoretical studies of the electronic structure and magnetic properties of aluminum-rich intermetallic alloy Al13Fe4

International Journal of Modern Physics B ◽

10.1142/s0217979218502016 ◽

2018 ◽

Vol 32 (16) ◽

pp. 1850201

Author(s):

Israr Ullah ◽

Shahid Mehmood ◽

Zahid Ali ◽

Gul Rehman ◽

Imad Khan ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Structural Parameters ◽

Plane Waves ◽

Intermetallic Alloy ◽

Full Potential ◽

Coordination Numbers ◽

Electronic And Magnetic Properties ◽

Frame Work ◽

Reported Data

In this paper, structural, electronic and magnetic properties of the aluminum-rich intermetallic alloy Al[Formula: see text]Fe4 are investigated using full potential linearized augmented plane waves (FPLAPW) approach in the frame work of density functional theory (DFT). The calculated structural parameters are consistent with the experimentally reported data. In this alloy, Fe atoms possess different coordination numbers with Al atoms, i.e., Fe(1) and Fe(2) have the same coordination number 5, whereas Fe(3), Fe(4) and Fe(5) have 4, 7 and 9 coordination numbers, respectively. The compound is found metallic and ferromagnetic in nature. Post-DFT (BoltzTraP code) calculations confirm the ferromagnetic and anisotropic behavior. The Fe(5) atom plays a central role in the electronic and magnetic properties of the alloy due to the large coordination with Al atom as compared to the rest Fe atoms.

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

Revista Mexicana de Física ◽

10.31349/revmexfis.66.265 ◽

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.

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

Applied Sciences ◽

10.3390/app9050883 ◽

2019 ◽

Vol 9 (5) ◽

pp. 883 ◽

Cited By ~ 9

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.

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Thermoelectric and Half-Metallic Behavior of the Novel Heusler Alloy RbCrC: Ab initio DFT Study

SPIN ◽

10.1142/s2010324720500290 ◽

2020 ◽

Vol 10 (04) ◽

pp. 2050029

Author(s):

M. Hammou ◽

F. Bendahma ◽

M. Mana ◽

S. Terkhi ◽

N. Benderdouche ◽

...

Keyword(s):

Magnetic Moment ◽

Debye Model ◽

Total Magnetic Moment ◽

Potential Candidate ◽

Generalized Gradient ◽

Half Metallicity ◽

Electronic Band ◽

Metallic Behavior ◽

Half Metallic ◽

Practical Applications

Research Highlights • Electronic, magnetic, elastic and thermoelectric properties of RbCrC alloy are investigated. • Material is half-metallic, ductile and anisotropic in nature. • The total magnetic moment (3[Formula: see text][Formula: see text]B) obeys the Slater–Pauling rule. • The HM RbCrC compound is identified as potential candidate for spintronic applications. • ZT calculated values of 0.89 and 0.94 make RbCrC a promising thermoelectric material candidate for use in future devices. The aim of this work is to investigate the half-metallicity behavior, elastic, thermodynamic and thermoelectric (TE) properties of the Heusler compound RbCrC using the generalized gradient approximation (GGA-PBE96) and the modified Becke–Johnson (mBJ) approach. The electronic band structures and density of states reveal that RbCrC is a half-metallic ferromagnet (HMF). The calculated total magnetic moment of 3[Formula: see text][Formula: see text]B follows the Slater–Pauling rule ([Formula: see text]). The half-metallicity character can be maintained in the 5.4–7.4 Å lattice constants range and the 0.8–1.2 [Formula: see text]/[Formula: see text] ratio range. Existence of half-metallic ferromagnetism in RbCrC makes it a promising material for practical applications in the spintronic field. Also, the RbCrC exhibits a ductile and anisotropic behavior. The quasi-harmonic Debye model (QHDM) is used to calculate the thermodynamic properties. The BoltzTraP code which is based on semi-classical Boltzmann theory (SCBT) is applied for calculating TE properties. According to the obtained figure of merit values (ZT between 0.89 and 0.94 from 50 K to 800 K), the RbCrC alloy remains a good candidate for thermoelectric applications.

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Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite

Modern Physics Letters B ◽

10.1142/s0217984919503627 ◽

2019 ◽

Vol 33 (29) ◽

pp. 1950362 ◽

Cited By ~ 1

Author(s):

Oum Elkheir Youb ◽

Zoubir Aziz ◽

Feyza Zahira Meghoufel ◽

Bouadjemi Boubdellah ◽

Djoher Chenine ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Half Metallicity ◽

Metallic Behavior ◽

Functional Theory ◽

The Density Functional Theory ◽

Spin Polarized ◽

Linearized Augmented Plane Wave

The structural, elastic, electronic and magnetic properties of the cubic [Formula: see text] anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+[Formula: see text][Formula: see text], where [Formula: see text] is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants [Formula: see text] show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+[Formula: see text][Formula: see text] and mBJ-GGA approaches. These results make [Formula: see text] a promising candidate for spintronics applications.

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