Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Abdullah, Abdullah; Husain, Mudasser; Rahman, Nasir; Khan, Rajwali; Iqbal, Zaffar; Zulfiqar, Syed; Sohail, Mohammad; Umer, Muhammad; Murtaza, G.; Khan, Saima Naz; Khan, Aurangzeb

doi:10.1140/epjp/s13360-021-02175-4

Cited by 15 publications

(7 citation statements)

References 24 publications

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“…So compressibility of AFeO 3 (A = Ca, Sr, Ba) follows the same trend and is in good agreement with other calculated results previously [42–46]. This decrease in bulk modulus can be attributed to the increase in volume [47].…”

Section: Resultssupporting

confidence: 90%

“…The bulk modulus was found to be amplified in the subsequent directive: B(CaFeO 3 ) > B(SrFeO 3 ) > B(BaFeO 3 ). So compressibility of AFeO 3 (A = Ca, Sr, Ba) follows the same trend and is in good agreement with other calculated results previously [42][43][44][45][46].This decrease in bulk modulus can be attributed to the increase in volume [47].…”

Section: Structural Propertiessupporting

confidence: 91%

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First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

Erum,

Sharma,

Ahmad

et al. 2024

Int J of Quantum Chemistry

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In this manuscript, structural, electronic, magnetic, and thermoelectric aspects of AFeO3 (A = Ca, Sr, Ba) have been calculated by means of the Full‐Potential Linearized Augmented Plane Wave Method (FP‐LAPW) using spin‐polarized Density Functional Theory (DFT). The calculated structural parameters have been found to be in good resemblance with previously available work. Enthalpy of formation and cohesive energy along with tolerance factor confirms structural stability. Electronic properties by Trans Blaha modified Becke–Johnson potential (TB‐mBJ) suggest metallic behavior in the spin‐up channel and semi‐conducting behavior in the spin‐down channel that supports half‐metallic behavior with mixed covalent and ionic bonding. Density of States (DOS) analysis confirms the major contribution of Fe‐3d‐states in the conduction band and O‐2p states in the valence band. The half‐metallic nature is further confirmed by the integer value of the total magnetic moment. The real and imaginary parts of dielectric functions, optical conductivities, absorption coefficients, reflectivity, and energy loss function have been calculated to evaluate suitability for optical applications. Thermoelectric properties with temperature range 300–900 K against chemical potential including figure of merit, Seebeck coefficient, thermal conductivities, and power factor, were examined using BoltzTraP code. Findings suggest that AFeO3 (A = Ca, Sr, Ba) compounds suitable for spintronic, thermoelectric as well as energy harvesting applications.

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Section: Resultssupporting

confidence: 90%

Section: Structural Propertiessupporting

confidence: 91%

First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

Erum,

Sharma,

Ahmad

et al. 2024

Int J of Quantum Chemistry

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“…It is in the space group

F\overline {4\ } 3m\

(N°216). [ 34,35 ] Each of X, Y and Z atoms occupies one of fcc lattices. Due to the symmetry considerations, only three phases denoted as; Type I, Type II and Type III are produced within the C1b structure.…”

Section: Computationalmentioning

confidence: 99%

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Belkharroubi,

Belkilali,

Khelfaoui

et al. 2023

Cryst. Res. Technol.

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A comprehensive investigation is conducted on the electronic structure and magnetic properties of half‐Heusler NaScGe, which is doped with a rare earth element Nd with different concentrations. The Heusler Na1‐xNdxScGe (where x = 0, 0.25, 0.75, and 1) compounds are thoroughly investigated. The examination encompassed structural, elastic, magnetic, and electronic characteristics using the full potential linearized augmented plane wave (FP‐LAPW) method. Generalized gradient approximation (GGA) is used to calculate the structural parameters and electronic characteristics. The equilibrium lattice constant and band gap of half‐Heusler NaScGe are found to be in good accord with other data. The density of states (DOS) investigation has revealed a semiconductor behavior of half‐Heusler NaScGe and half‐metallic ferromagnetic properties of quaternary‐Heusler Na0.75Nd0.25ScGe, characterized by a moderate band gap in minority spin channel. In addition, the DOS analysis has shown that both ternary half‐Heusler NdScGe and QH Na0.25Nd0.75ScGe compounds have exhibited metallic ferromagnetic activity. The work has introduced a novel approach for producing half metals from the semiconductor half‐Heusler NaScGe. Quaternary‐Heusler Na0.75Nd0.25ScGe is identified as a promising material for applications spintronic.

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“…When Fluoroperovskites doped with lanthanide Er and Ce ions, such as is the case with BaLiF 3 and KMgF 3 show promise as a scintillation and radiation dosimeter [ 9 ]. BaLiF 3 and KMgF 3 are employed in optical lithography enhancers as UV vacuum materials for optics [ 7 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 ]. Murtaza et al [ 5 ] conducted A hypothetical study conducted on a compound based on Ag fluoroperovskites AgMgF 3 and AgZnF 3 .…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

et al. 2022

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Al-based fluoroperovskites compounds AlMF3 (M = Cr, B) are investigated computationally and calculated their elastic, structural, optical, and electrical properties in this study utilising TB-MBJ potential (also GGA+U for AlCrF3) approximations, according to the Birch Murnaghan Equation curve and tolerance factor, these material are structurally cubic and stable. The IRelast algorithm is used to forecast elastic properties, and the outputs show that these compound are mechanically stable, anisotropic and ductile. AlBF3 has a metallic nature and overlapping states, while AlCrF3 have a narrow indirect band gap at (X-M) points of symmetry, with band gaps of 0.71 eV for AlCrF3 and zero eV for AlBF3. The partial and total density of states are being used to determine the influences of different basic states to the conduction and valence bands (TDOS & PDOS). Investigation of Optical properties shows that these compounds have low refractive index and high absorption coefficient, conductivity, reflective coefficient at high energy ranges. Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries. Here we are using these compounds for first time and are examined using the computational method, which delivers a complete view into the different properties.

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Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Cited by 15 publications

References 24 publications

First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

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Computational investigation of structural, magnetic, elastic, and electronic properties of Half-Heusler ScVX (X = Si, Ge, Sn, and Pb) compounds

Cited by 15 publications

References 24 publications

First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

First‐principles studies on physical properties for new half‐metallic perovskites AFeO3 (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

Structural, Elastic, Electronic, and Magnetic Properties of Nd‐Doped NaScGe Half‐Heusler Compound by Ab‐Initio Method

Theoretical Investigations into the Different Properties of Al-Based Fluoroperovskite AlMF3 (M = Cr, B) Compounds by the TB-MBJ Potential Method

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First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications

First‐principles studies on physical properties for new half‐metallic perovskites AFeO₃ (A = Ca, Sr, Ba): Spintronics and energy harvesting applications