DFT study of structural, elastic, electronic, magnetic, thermal and transport properties of new multifunctional NiVSn half-Heusler for spintronic and thermoelectric applications

In this work, the first-principles density functional calculations of the structural, elastic, electronic, magnetic, thermal and thermoelectric properties of NiVSn half-Heusler compound are carried out. The exchange and correlation potential are treated by using Generalized Gradient approximation of Perdew, Burke and Ernzerhof (GGA-PBE), GGA plus Tran–Blaha-modified Becke–Johnson (mBJ-GGA) approach and mBJ-GGA+U where U is the Hubbard on-site Coulomb interaction correction (mBJ-GGA+U). Structural calculations revealed that NiVSn is stable in type 1 structure ferromagnetic state. Elastic properties show that our compound is mechanically stable, ductile and anisotropic. The results of the band structures and density of states display a half metallic behavior of NiVSn with an indirect bandgap of 0.476, 0.508 and 0.845 eV by using GGA-PBE, mBJ-GGA, and mBJ-GGA+U, respectively. The total magnetic moment calculated is integer of 1 [Formula: see text]B confirming a half metallic behavior of NiVSn and follows the well-known Slater–Pauling rule ([Formula: see text]); therefore, the studied compound is suitable for application in spintronic fields. The thermodynamic properties such as bulk modulus, the heat capacity, the Debye temperature, and the thermal expansion coefficient are investigated using quasi-harmonic Debye model (QHDM). The thermal results show that NiVSn can be applied in extreme temperature and pressure conditions. The thermoelectric properties are studied employing the BoltzTrap code. The calculated transport properties are very interesting for the spin-down channel with high electrical conductivity, high Seebeck coefficient, and figure of merit value approaching unity. As a result, the half-Heusler alloy NiVSn is a promoter for conventional thermoelectric materials.

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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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High Spin Polarization and Thermoelectric Efficiency of Half-Metallic Ferromagnetic CrYSn (Y=Ca, Sr) of Half-Heusler Compounds

SPIN ◽

10.1142/s2010324720500101 ◽

2020 ◽

Vol 10 (02) ◽

pp. 2050010 ◽

Cited By ~ 1

Author(s):

B. Bouadjemi ◽

T. Lantri ◽

M. Matougui ◽

M. Houari ◽

R. Bentata ◽

...

Keyword(s):

Thermoelectric Properties ◽

Density Functional ◽

Ferromagnetic State ◽

Full Potential ◽

Thermoelectric Efficiency ◽

Generalized Gradient ◽

Half Metallic ◽

Theoretical Predictions ◽

Thermodynamic Conditions ◽

High Spin Polarization

In the present work we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k code to study the structural, electronic, magnetic, thermodynamic and thermoelectric properties of the half-heusler compound CrYSn ([Formula: see text], Sr) using generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and the modified Beck–Johnson correction (mBJ), the obtained results show that the compound is stable in the ferromagnetic state (FM) in [Formula: see text] phase on one hand and has a half-metallic character (metallic nature in spin up channel and semiconductor one in spin down channel with an indirect gap) on the other hand thus, the compound is a good candidate for spintronic applications, moreover it shows a very interesting thermoelectric predisposition in the minority spin or spin down channel at room temperature consisting of a very high Seebeck coefficient, high electrical conductivity and figure of merit near unity for the two compounds. The thermodynamic properties of CrCaSn and CrSrSn compounds using Gibbs code are studied for the first time. This study showed that these compounds can be used in extreme thermodynamic conditions. Since no experimental data were reported until now concerning this compound, our theoretical predictions of electronic, thermodynamic and thermoelectric properties are likely to be experimentally verified.

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Theoretical Characterization of Thermodynamic, Magnetic and Electronic Proprieties of Full-Heusler Co2YGa (Y = V, Cr and Mn) Alloys

SPIN ◽

10.1142/s2010324720500058 ◽

2020 ◽

Vol 10 (01) ◽

pp. 2050005

Author(s):

M. Mokhtari ◽

D. Amari ◽

F. Dahmane ◽

G. Benabdellah ◽

L. Zekri ◽

...

Keyword(s):

Density Functional ◽

Heusler Alloys ◽

Debye Model ◽

Generalized Gradient ◽

Functional Theory ◽

Half Metallic ◽

Lattice Constants ◽

Full Heusler ◽

Good Agreement

The electronic structure, magnetism and thermal proprieties of the full-Heusler alloys Co2YGa (Y [Formula: see text] V, Cr and Mn) have been investigated by first-principles calculations based on density functional theory with the generalized gradient approximation (GGA). Our obtained results of lattice parameters show reasonable agreement to the previously reported experimental and other theoretical studies. The calculations show that all Co2YGa (Y [Formula: see text] V, Cr and Mn) alloys belong to half-metallic compound with a magnetic moment of 2.00, 3.00 and 4.00 [Formula: see text] at their respective equilibrium lattice constants which is in good agreement with the Slater–Pauling rule and perfect 100% spin polarization at the Fermi level. The thermal effect on the macroscopic properties of these alloys is presented such as the thermal expansion coefficient, heat capacity and Debye temperature, based on the quasi-harmonic Debye model.

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Probing the Structural, elastic, electronic and Thermoelectric Properties of C15-type Laves phase LaCo2: A DFT based ab-initio investigation

Revista Mexicana de Física ◽

10.31349/revmexfis.67.4.041003 ◽

2021 ◽

Vol 67 (4 Jul-Aug) ◽

Author(s):

S. Ziri ◽

L. Blaha ◽

F. Boukabrime ◽

A. Maafa ◽

A. Oughilas ◽

...

Keyword(s):

Lattice Constant ◽

Thermoelectric Properties ◽

Density Functional ◽

Poisson Ratio ◽

Transport Coefficients ◽

Laves Phase ◽

Generalized Gradient ◽

Large Power ◽

Cauchy Pressure ◽

High Seebeck Coefficient

Using first-principles calculations based on density functional theory, structural, elastic, electronic and thermoelectric properties of laves phase LaCo2 intermetallic compound with prototype MgCu2 are stated in this paper. The optimized lattice constant by structural optimization is found to be rationally compatible with the experimental lattice constant. The Generalized Gradient Approximation (GGA) +Hubbard model was incorporated to evaluate the exact electronic structure. Elastic properties such as, elastic constants, bulk modulus B, shear modulus G, Young’s modulus E, and Poisson ratio ν have been determined using the Voigt–Reuss– Hill approximation. The ductility nature appears in both values of Cauchy pressure and Pugh’s ratio. The band structures and the Cauchy pressure show that the material behaves as metallic. In addition, semi-classical Boltzmann theory is used to verify the applicability of the material for thermoelectric applications. Calculations depict that the spin-up/down transport coefficients are temperature-dependent. It has been found that LaCo2 has a high Seebeck coefficient and therefore a large power factor.

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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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Probing the structural, elastic, electronic and thermoelectric properties of C15-type Laves phase LaCo2: A DFT based ab-initio investigation

Revista Mexicana de Física ◽

10.31349/revmexfis.67.041003 ◽

2021 ◽

Vol 67 (4 Jul-Aug) ◽

pp. 041003

Author(s):

S. Ziri ◽

L. Blaha ◽

F. Boukabrine ◽

A. Maafa ◽

A. Oughilas ◽

...

Keyword(s):

Lattice Constant ◽

Thermoelectric Properties ◽

Density Functional ◽

Poisson Ratio ◽

Transport Coefficients ◽

Laves Phase ◽

Generalized Gradient ◽

Large Power ◽

Cauchy Pressure ◽

High Seebeck Coefficient

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Comparative study of functionalized MXenes Mn+1CnO2 (M = Ti, Zr and Hf, n = 1, 2 and 3): A proposal for renewable energy applications

Modern Physics Letters B ◽

10.1142/s0217984921502900 ◽

2021 ◽

pp. 2150290

Author(s):

Nasir Shehzad ◽

Lixin Zhang ◽

Shahzad Saeed ◽

Anwar Ali

Keyword(s):

Electrical Conductivity ◽

Seebeck Coefficient ◽

Thermoelectric Properties ◽

Power Factor ◽

Boltzmann Transport ◽

Generalized Gradient ◽

Metallic Behavior ◽

Energy Applications ◽

High Power Factor ◽

High Seebeck Coefficient

Using first-principles calculations, we studied the electronic, structural and thermoelectric properties of two-dimensional (2D) MXenes [Formula: see text] ([Formula: see text] = Ti, Zr and Hf, [Formula: see text], 2 and 3). The calculations are carried out within the generalized gradient approximation (GGA). We have calculated the Boltzmann transport equation for finding the thermoelectric properties such as power factor, Seebeck coefficient and electrical conductivity. For [Formula: see text], these materials behave as semiconductors having an indirect bandgap nature. In contrast, for [Formula: see text] these materials show metallic behavior. Out of these MXenes, we found that Ti2CO2 has a high Seebeck coefficient value, whereas the electrical conductivity of Ti4C3O2 is exceptionally high. While among all these compounds, Ti2CO2 and Hf4C3O2 have a high power factor in the 300–1200-K temperature range.

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Investigation of optoelectronic and thermoelectric properties of half-metallic BaRuO3 using DFT+U

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684118500185 ◽

2018 ◽

Vol 07 (03) ◽

pp. 1850018 ◽

Cited By ~ 2

Author(s):

A. Labdelli ◽

A. Boukortt ◽

S. Meskine ◽

H. Abbassa ◽

A. Zaoui

Keyword(s):

Thermal Conductivity ◽

Optical Properties ◽

Density Functional ◽

Theoretical Calculations ◽

Coulomb Repulsion ◽

Full Potential ◽

Thermoelectric Efficiency ◽

Generalized Gradient ◽

Metallic Behavior ◽

Half Metallic

We have studied the structural, electronic, magnetic, thermoelectric and optical properties of the half-metal BaRuO3 using the accurate full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. The GGA[Formula: see text] approximation was also used to enhance the description of the electronic structure after calculating theoretically the Coulomb repulsion ([Formula: see text][Formula: see text]eV). The ferromagnetic (FM) phase of BaRuO3 is more stable. This result is in accordance with experimental and theoretical calculations. The calculated magnetic moments in BaRuO3 were found to arise especially from the Ru-4d state electrons. We have obtained the semiconductor gap (0.9[Formula: see text]eV) in spin-up while in spin down, the metal character was dominant, and therefore BaRuO3 has a half-metallic behavior. The thermoelectric efficiency was 0.12 at room temperature. Here we have considered only the electronic thermal conductivity, we have not included the lattice thermal conductivity. The relaxation time was assumed constant. The [Formula: see text] approximation was also used to analyze the optical properties by determining the complex dielectric function from which are derived the other parameters.

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Behavior of the cubic double perovskite compound Pb2FeTaO6 through mechanical, electronic and magnetic properties via Ab-initio calculations

10.21203/rs.3.rs-87550/v1 ◽

2020 ◽

Author(s):

Amaria Bekhti-Siad ◽

M. Baira ◽

A. Bekhti Siad ◽

M. E. Monir ◽

F. Z. Dahou

Keyword(s):

Magnetic Properties ◽

Ab Initio ◽

Density Functional ◽

Double Perovskite ◽

Ferromagnetic State ◽

Ductile Material ◽

Full Potential ◽

Generalized Gradient ◽

Metallic Behavior ◽

Electronic And Magnetic Properties

Abstract The structural, elastic, electronic and magnetic properties of cubic double perovskite Pb2FeTaO6 have been investigated using self-consistent ab-initio calculation through full-potential linearized augmented plane wave (FP-LAPW) method within the frame work of the spin-polarized density functional theory (DFT), considering generalized gradient approximation (GGA) described by Perdew–Burke–Ernzerhof (PBE), GGA+U and mBJ-GGA. Pb2FeTaO6 is found as ductile material from the elastic calculations. The obtained magnetic results show that Pb2FeTaO6 is stable in the ferromagnetic state; the electronic properties show a half-metallic behavior using GGA and GGA+U and a semiconducting one with TB-mBJ, magnetic moments of each atom are also discussed in this study. These results confirm the use of this compound in spintronic devices.

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First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

Materials Science-Poland ◽

10.1515/msp-2015-0033 ◽

2015 ◽

Vol 33 (2) ◽

pp. 251-258

Author(s):

Bendouma Doumi ◽

Allel Mokaddem ◽

Mustapha Ishak-Boushaki ◽

Miloud Boutaleb ◽

Abdelkader Tadjer

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

Density Functional ◽

First Principle ◽

Generalized Gradient ◽

Metallic Behavior ◽

Plane Wave Method ◽

Structural And Electronic Properties ◽

The Difference ◽

Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

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