First principle characterization of structural, electronic, mechanical, thermodynamic, linear and nonlinear optical properties of zinc blende InAs, InSb and their InAsxSb1-x ternary alloys

Asadi, Y.; Nourbakhsh, Zahra

doi:10.1016/j.jpcs.2019.04.031

Cited by 16 publications

(3 citation statements)

References 38 publications

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“…Likewise, the increase of shear modulus C s with increasing As concentration gives high lattice stability. Also, the enhancement of Young's modulus Y 0 with increasing y increases the stiffness of the studied material [6,50,51]. The calculated B u ∕C s ratio for InP x As y Sb 1-x-y /InAs system is lie between 2.18 and 2.19…”

Section: Resultsmentioning

confidence: 90%

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Response of mechanical and optoelectronic properties for InPxAsySb1–x–y/InAs system to composition

Degheidy

Abuali

Elkenany

2022

J. Korean Phys. Soc.

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The compositional dependence of optical, mechanical, thermal properties, and lattice vibrations of InPxAsySb1–x–y quaternary semiconductor alloys lattice-matched to InAs substrate has been studied. In this study, the physical properties of the binary elements InAs, InSb, and InP that make up the quaternary alloy were employed. Under the virtual crystal approximation (VCA), the empirical pseudo-potential model (EPM) was used to carry out the research. Our findings are in good agreement with the available experimental and theoretical values. In the literature, the composition effect on the optical, mechanical and thermal properties of the InPxAsySb1–x–y/InAs system has not been thoroughly investigated. As a result, we focused on these properties as a function of composition.

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Section: Resultsmentioning

confidence: 90%

“…[50] c Ref. [51] Bulk, Shear, and Young Moduli in Fig. 3 The elastic Moduli of InP x As y Sb 1-x-y /InAs system as a function of composition which larger than 1.75, which indicates that the studied alloy is in the ductile manner [48].…”

Section: Resultsmentioning

confidence: 99%

Response of mechanical and optoelectronic properties for InPxAsySb1–x–y/InAs system to composition

Degheidy

Abuali

Elkenany

2022

J. Korean Phys. Soc.

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“…4 (c). This increment continues exponentially as the contribution of vibration to entropy (S) increases as the temperature rises [32,33]. The increase continues exponentially as the contribution of vibration to entropy increases as the temperature continues to rise.…”

Section: Resultsmentioning

confidence: 99%

Investigation of electronic and thermal properties of CoCrFe and CoCrFeNi high entropy alloys via extended tight-binding DFT computational method

Çelik

Kazanç

2023

Turkish Journal of Science and Technology

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In this study, CoCrFe and CoCrFeNi transition high entropy alloys (HEAs) are modelled by extended tight-binding density functional theory (DFT) method. Also, the geometric optimizations, band structures, density of states (DOS), thermodynamic properties and phonon dispersion curves of alloys are investigated to give a detailed information. The results show that that covalent d–d bonding between Fe-Cr is occurred because of strong metallic Cr–Fe interactions. The entropy value increases gradually with the addition of Ni element to the CoCrFe alloy. The heat capacity increases due to the harmonic effect of the phonons in the range of 0-400 K and then, close to the classic limit at high temperatures with 0.82 J/mol.K and 0.94 J/mol.K for the CoCrFe and the CoCrFeNi. The alloy systems exhibit metallic properties because the DOS of the metals have a nonzero value at the Fermi energy level. Also, the addition of element Ni to the CoCrFe alloy system causes a decrease in phonon frequencies.

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Investigation of Third-Order Optical Susceptibility in ZnO/SnO2/Ag Ternary Composite Nanoparticles

Tahmasebi

Haghighatzadeh

2021

J Inorg Organomet Polym

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First principle characterization of structural, electronic, mechanical, thermodynamic, linear and nonlinear optical properties of zinc blende InAs, InSb and their InAsxSb1-x ternary alloys

Cited by 16 publications

References 38 publications

Response of mechanical and optoelectronic properties for InPxAsySb1–x–y/InAs system to composition

Response of mechanical and optoelectronic properties for InPxAsySb1–x–y/InAs system to composition

Investigation of electronic and thermal properties of CoCrFe and CoCrFeNi high entropy alloys via extended tight-binding DFT computational method

Investigation of Third-Order Optical Susceptibility in ZnO/SnO2/Ag Ternary Composite Nanoparticles

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