Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

Rasul, Muhammad Nasir; Hu, Tao; Mehmood, Memoona; Andleeb, Farah; Akbar, Muhammad Sohail; Manzoor, Alina; Hussain, Altaf

doi:10.1016/j.mssp.2023.108024

Cited by 6 publications

(6 citation statements)

References 41 publications

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“…However, the Eg determined using the mBJ scheme has been considered precise, as numerous studies have indicated that mBJ results align closely with experimental observations. In contrast, GGA has been noted to underestimate experimental outcomes [50][51][52]. The Eg values of the LiBeX found in good agreement with the results [30,46].…”

Section: Band Structure and Density Of Statessupporting

confidence: 77%

“…The calculated values of λ for LiBeSb and LiBeBi are 0.17009 and 0.1974 respectively representing considerable covalent contribution in bonding [65][66][67]. Where, negative value of CP could further corroborate the presence of covalent bonding features in LiBeX compounds [50]. The elastic anisotropy of crystals is a significant property that reflects the bonding strength in different directions, potentially indicating the formation of microcracks.…”

Section: Mechanical Propertiesmentioning

confidence: 80%

“…5(c). The magnitude of the -COHP reflects the strength of interaction between specific orbitals of a pair of atoms [50]. The examination of -COHP plots distinctly illustrates the predominant Be-X bonding interactions, which contribute significantly to the stability of the crystal lattice.…”

Section: Electron Localization Function and Charge Transfer Propertiesmentioning

confidence: 99%

“…Any value between 0 and 1 can be achieved by a material, where ζ→1 indicates that bond bending predominates over bond stretching and vice versa if ζ→0. The examined compounds' mechanical strength is mostly determined by bond stretching/contracting rather than bond bending [50]. The investigated value of Tm is found to be greater for LiBeSb as compared to LiBeBi compound [71].…”

Section: Mechanical Propertiesmentioning

confidence: 99%

“…In comparison, the maximum charge lost by Be-site in LiBeSb and gained by the Bi-site in LiBeBi following the conservation of charge. The magnitude of partial charges lost/gained reveals the covalent like bonding characteristics in LiBeX compounds [50].…”

Section: Electron Localization Function and Charge Transfer Propertiesmentioning

confidence: 99%

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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: Band Structure and Density Of Statessupporting

confidence: 77%

Section: Mechanical Propertiesmentioning

confidence: 80%

Section: Electron Localization Function and Charge Transfer Propertiesmentioning

confidence: 99%

Section: Mechanical Propertiesmentioning

confidence: 99%

Section: Electron Localization Function and Charge Transfer Propertiesmentioning

confidence: 99%

See 3 more Smart Citations

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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Investigation of the Physical Attributes of Sr₂GeCrO₆, Sr₂MgMoO₆, Ba₂MgMoO₆, Ba₂ZnMoO₆, and Ba₂HgWO₆ Double Perovskite Oxides

Mehmood,

Atiq,

Ain

et al. 2024

Energy Tech

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A density functional theory‐based study on the physical properties of significant double perovskite oxides Sr2GeCrO6, Sr2MgMoO6, Ba2MgMoO6, Ba2ZnMoO6, and Ba2HgWO6 has been conducted using the Vienna Ab initio Simulation Package and WIEN2K code. Structural analysis reveals the simple cubic crystal structure of double perovskite oxides. Phonon properties indicate the dynamical stability of Sr2GeCrO6, Ba2MgMoO6, and Ba2ZnMoO6 compounds. The band structure analysis indicates the metallic character of Sr2GeCrO6. However, generalized gradient approximation of Perdew–Burke–Ernzerhof and modified Becke–Johnson both suggest the indirect semiconducting nature of Ba2MgMoO6 and Ba2ZnMoO6. The crystal orbital Hamilton population (–COHP) examination evidences the strongest bonding interactions of O–Ba in these perovskite oxides. Both Ba2MgMoO6 and Ba2ZnMoO6 compounds exhibit p‐type character, as indicated by the partial charge density distributions in the highest occupied molecular orbital and lowest unoccupied molecular orbital (LUMO) orbitals, which govern the band edges near Fermi level. LUMO orbitals are located on Mo and O atoms and are composed of heteronuclear s‐ and p‐type interactions. The investigation comprehensively analyzes calculated optoelectronic properties, including complex dielectric function, optical conductivity, loss function, refractive index, and so on. These parameters are examined in detail, offering profound insights into the materials’ optical and electronic characteristics.

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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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Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

Cited by 6 publications

References 41 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

Investigation of the Physical Attributes of Sr₂GeCrO₆, Sr₂MgMoO₆, Ba₂MgMoO₆, Ba₂ZnMoO₆, and Ba₂HgWO₆ Double Perovskite Oxides

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

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Structural, phononic, opto-electronic and elasto-mechanical properties of LiXBe (X = N, P) half Heusler compounds

Cited by 6 publications

References 41 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

Investigation of the Physical Attributes of Sr2GeCrO6, Sr2MgMoO6, Ba2MgMoO6, Ba2ZnMoO6, and Ba2HgWO6 Double Perovskite Oxides

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

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Product

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Investigation of the Physical Attributes of Sr₂GeCrO₆, Sr₂MgMoO₆, Ba₂MgMoO₆, Ba₂ZnMoO₆, and Ba₂HgWO₆ Double Perovskite Oxides