First principles study on electronic properties and mechanical stability of HfRhZ (Z = As and Sb) half Heusler alloys

Rajendran, Anubama; John, Rita

doi:10.1016/j.jcrysgro.2021.126468

Cited by 10 publications

(1 citation statement)

References 25 publications

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“…Miri et al, [26] used theoretical approach to assess how pressure affects the structural and optoelectronic properties of LiYP (Y = Ca, Mg and Zn). Rajendran A. and John R. explored the structural, electronic, elastic and mechanical features of HfRhZ (Z = As, Sb) through first principles computations [27]. Prior theoretical study by Guechi et al, [28] focused on exploring LiBeX (X = As, Sb, and Bi) HH compounds for electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Mazhar,

Atiq,

Ain

et al. 2024

Preprint

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Half Heusler compounds possess a broad array of characteristics which make them well suited materials for diverse functional applications. The extant study intended to scrutinize the structural, phononic, opto-electronic, elasto-mechanical and pressure induced properties of LiBeX (X = Sb, Bi) compounds. This investigation employed DFT based WIEN2k and VASP simulation packages by considering PBE-GGA, WC and TB-mBJ exchange correlation schemes to better corroborate the outcomes. The investigated compounds have successfully passed the energetic, lattice dynamic and mechanical stabilities. Electronic structure calculations with TB-mBJ functional revealed indirect band gaps of 1.007 and 0.789 eV for LiBeSb and LiBeBi compounds respectively. The partial charge density distribution in HOMO and LUMO disclosed maximum localization of charge around X-site atoms. The examination of COHP revealed the strongest Be-X bonding interactions among the bonding pairs. The physio-mechanical features indicated the brittle and mechanical anisotropic behavior of both compounds with covalent bonding characteristics. The compounds found active in the visible and lower ultraviolet spectrum regarding opto-electronic applications. The determined properties align well with prior theoretical findings. The comparative analysis suggests that the mBJ approach is highly recommended for treating the band gap of semi-conducting materials.

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Section: Introductionmentioning

confidence: 99%

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Mazhar,

Atiq,

Ain

et al. 2024

Preprint

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Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach

Mazhar,

Andleeb,

Imran

et al. 2024

Physica Status Solidi (b)

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In the current study, it is aimed to scrutinize the physical properties of LiBeX (X = Sb, Bi) compounds in detail. Density‐functional‐theory‐based WIEN2k and the Vienna Ab initio Simulation Package, employing the generalized gradient approximation of Perdew–Burke–Ernzerhof, Wu–Cohen, and Tran–Blaha‐modified Becke–Johnson (TB‐mBJ) exchange‐correlation schemes, are utilized to better validate the outcomes. The compounds exhibit energetic, lattice dynamic, and mechanical stability. Electronic structure calculations using the TB‐mBJ functional reveal indirect bandgaps of 1.007 eV for LiBeSb and 0.789 eV for LiBeBi compounds, respectively. The partial charge distribution in the highest occupied molecular orbital and the lowest unoccupied molecular orbital discloses maximum charge localization around the X site. The examination of the crystal orbital Hamilton population reveals the strongest BeX bonding interactions among the bonding pairs. The physio‐mechanical properties indicate brittle and mechanically anisotropic behavior of both compounds, with covalent bonding characteristics. The comparative analysis suggests that the TB‐mBJ potential is suitable for bandgap calculations due to its close alignment with experimental results. Additionally, the optimized results for these compounds indicate their potential for use in optoelectronic devices, such as visible to ultraviolet sensors and photovoltaics. The determined properties are consistent with previous theoretical findings.

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Study of structural, electronic, elastic, optical and thermoelectric properties of half-Heusler compound RbScSn: A TB-mBJ DFT study

2022

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First principles study on electronic properties and mechanical stability of HfRhZ (Z = As and Sb) half Heusler alloys

Cited by 10 publications

References 25 publications

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

An Ab-initio Investigation of LiBeX (X = Sb, Bi) Semiconductors For Opto-electronic Applications

Exploring the Physical Properties of LiBeX (X = Sb, Bi) Compounds via Ab Initio Approach

Study of structural, electronic, elastic, optical and thermoelectric properties of half-Heusler compound RbScSn: A TB-mBJ DFT study

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