Ab-initio study on physical properties of intermetallic LiPb compound

Durukan, İlknur Kars; Çiftçi, Y.Ö.

doi:10.1016/j.jocs.2021.101428

Cited by 5 publications

(3 citation statements)

References 66 publications

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“…As pressure increases, a noticeable decrease is observed in the DOS f value at the Fermi level. Generally, a lower DOS value at the Fermi level is synonymous with structural stability [48].…”

Section: Electronic Propertiesmentioning

confidence: 99%

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

Ciftci,

Çatıkkaş

2024

Phys. Scr.

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The properties of YMg in B2 structure have been comprehensively analysed using the first-principles plane-wave pseudopotential method. Specifically, the structural, electronic, elastic, vibrational, and optical properties were investigated using the generalized gradient approximation (GGA) method in the context of density functional theory. The Vienna ab initio simulation package (VASP) was utilized for these calculations. The computed lattice parameter (3.803 Å) and bulk modulus (41.33 GPa) are consistent with the earlier data on ambient pressure. The electronic band structure and energy-dependent density of states reveal the metallic nature of the titled compounds. The Born stability requirements confirmed the mechanical stability. The analysis of Pugh's and Poisson's ratios and Cauchy's pressure reveals that YMg is ductile under the pressures in consideration. According to several anisotropy indices, the compound is noticeably anisotropic both in ambient and under pressure. Our investigation includes an analysis of several fundamental mechanical parameters of the material, including the bulk modulus, the pressure derivative of the Zener anisotropy factor, Poisson's ratio, isotropic shear modulus and Young's modulus with a particular focus on their dependence on pressure. We have determined that the elastic constants obtained remain mechanically stable, satisfying the Born Stability conditions even at high pressures of up to 60 GPa. To explore the dynamic stability of YMg, we analysed the material's phonon dispersion curves. The examined compound displays stability under dynamic conditions from 0 GPa to 30 GPa, as evidenced by its positive vibration frequencies. However, this stability is not sustained under higher pressure, as the compound becomes unstable after 30 GPa to 70 GPa. The electronic band structure and density of states diagrams demonstrate YMg's metallic properties. At atmospheric pressure (0 GPa), the total density of states (TDOS) near the Fermi level is approximately 1.63 states/eV, with pressure application reducing DOS. The dielectric function, refractive index, and energy loss spectra are examined within the 0–20 eV energy range. YMg exhibits its highest absorption between 4 and 11 eV. The peak optical conductivity is observed around 0.78 eV (equivalent to 1589.5409 nm), while the most significant energy loss occurs at 11.90 eV, roughly corresponding to 2.8 Hz in the ultraviolet spectrum. Moreover, we extensively analyzed the material's phonon thermodynamic and optical properties, providing insights into its behavior under various conditions. The outcomes acquired at zero pressure are generally coherent with the current theoretical values.

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Section: Electronic Propertiesmentioning

confidence: 99%

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

Ciftci,

Çatıkkaş

2024

Phys. Scr.

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“…With the increase in pressure, the DOS f value at the Fermi level decreases. In general, a low DOS value at the Fermi level indicates the stability of the structure [45]. The metallicity for metallic compounds can be obtained below by equation ( 4 Here, T, is the temperature, n m and n e are the thermally excited electrons and the valence electron density of the cell, respectively, DOS f is the DOS value at the Fermi level in the unit state/eV cell, k B is the Boltzmann constant, n e is calculated by ne = N/V cell , N is the total number of valence electrons, and V cell is the cell volume.…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…The phonon density of states of the compound gives information about many valuable physical properties of solids, such as phase transition, heat conduction, stability, and specific heat [30,45]. The phonon density of states and phonon frequencies of the IrAl compound were calculated along the high symmetrical orientation of the first Brillouin zone at 0, 30, and 60 GPa and presented in figure 8.…”

Section: Phonon 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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Computational analysis of the physical properties of AlNi ıntermetallic compound: pressure effect

Kars Durukan,

Oztekin Ciftci

2023

Indian J Phys

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Ab-initio study on physical properties of intermetallic LiPb compound

Cited by 5 publications

References 66 publications

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

Pressure effects on the structural, electronic, elastic, optical, and vibrational properties of YMg intermetallic compounds: a first-principles study

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

Computational analysis of the physical properties of AlNi ıntermetallic compound: pressure effect

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