Electronegativity effect of (Z S, O, F and Cl) doping on the electrical, electron density and optoelectronic properties of half-Heusler LiMgP: DFT overview

Ziat, Younes; Belkhanchi, Hamza; Zarhri, Zakaryaa; Rzaoudi, Saloua

doi:10.1016/j.physb.2022.414324

Cited by 7 publications

(1 citation statement)

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“…The calculation of the electronic band structure is essential to to gain insight into the physical, optical, and transport properties of crystalline solids. Electronic properties can directly determine many characteristics, such as the type of bandgap and the mobility of the carriers [41][42][43]. Knowing the optoelectronic properties of the crystal under investigation can determine whether it is a potential candidate for technological applications.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Durukan

2023

Phys. Scr.

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In this study, the effect of pressure on the structural, elastic, anisotropy, electronic, phonon, and optical properties of the IrAl compound in B2 structure was investigated by the first-principles method. The lattice constant, volume, density, and bulk modulus parameters were compared with theoretical and experimental data at zero pressure, and their variations with pressure effect were also examined. The IrAl compound fullfills the Born criteria at all pressure values, indicating structural stability, as no instability is observed even with increasing pressure. The compound exhibits ductile properties according to Paugh ratio (B/G), Cauchy pressure (C12-C44, C’’), and Poisson ratio () criteria. Electronically metallic in nature, it has maintained this nature with pressure variation. The absence of negative frequencies in the phonon dispersion curve explains that the compound is dynamically stable. Mulliken Atom Populations analysis was used to understand the bond properties between Ir-Al atoms, focusing on charge transfer and ionicity. The complex dielectric function was employed to determine the optical properties and evaluate their variations under pressure. Finally, the effect of pressure on the physical and electronic properties of the IrAl compound useful for coating applications were evaluated.

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Section: Electronic Propertiesmentioning

confidence: 99%