Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE=Sc or Lu) compounds: Ab initio study

Murtaza, Ghulam; Gupta, Sanjeev K.; Seddik, T.; Khenata, R.; Alahmed, Z. A.; Ahmed, Rashid; Khachai, H.; Jha, Prafulla K.; Omran, S. Bin

doi:10.1016/j.jallcom.2014.01.203

Cited by 69 publications

(9 citation statements)

References 49 publications

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“…We noticed that a reflectivity maximum between 2.0 and 7.0 eV for our compound arises from inter-band transitions [38,39]. Moreover, there is an abrupt reduction in the reflectivity spectrum at ≈ 7.0 eV which confirms the occurrence of a collective plasma resonance [40]. Again the reflectivity increases at ≈ 9 eV.…”

Section: Optical Propertiessupporting

confidence: 58%

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

Gassoumi

Meradji

Kamoun‐Turki

et al. 2015

Materials Science in Semiconductor Processing

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Section: Optical Propertiessupporting

confidence: 58%

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

Gassoumi

Meradji

Kamoun‐Turki

et al. 2015

Materials Science in Semiconductor Processing

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“…In addition, predicting good elastic and thermodynamic properties of materials is a necessary demand for present-day solid state science and industry. In particular, these properties at high pressure and temperature are important for the development of modern technologies [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

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Abstract:We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.

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“…The value of Poisson’s ratio varies from 0.0 to 0.50 for different types of bonding. Covalently bonded materials have small value for v 33 , for ionic crystals the critical value is 0.25 38 whereas for metallic materials it is 0.33 38 . In present study, the value of v was found to be less than the critical value (0.25) also signifying the covalent nature of LuX.…”

Section: Resultsmentioning

confidence: 99%

“…The knowledge of elastic constants is important to get right view about the mechanical properties such as load deflection, internal strain, interatomic bonding, fracture, toughness, Poisson’s ratio and sound velocities of a crystal. The linear response of a crystal to external forces can be described by elastic constants which are connected with many important properties of solids like structural stability, interatomic potential, equation of state (EOS) and phonon spectra 33 . Besides, elastic constants are also related to thermodynamic properties such as specific heat, thermal expansion, Debye temperature, Gruneisen parameter and melting temperature.…”

Section: Resultsmentioning

confidence: 99%

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

Mir

Jha

Islam

et al. 2016

Sci Rep

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In this work, density functional theory within the framework of generalized gradient approximation has been used to investigate the structural, elastic, mechanical, and phonon properties of lutetium monopnictides in rock-salt crystal structure. The spin orbit coupling and Hubbard-U corrections are included to correctly predict the essential properties of these compounds. The elastic constants, Young’s modulus E, Poisson’s ratio v, shear modulus G, anisotropy factor A and Pugh’s ratio are computed. We found that all lutetium monopnictides are anisotropic and show brittle character. From the wave velocities along [100], [110] and [111] directions, melting temperature of lutetium monopnictides are predicted. Dynamical stability of these monopnictides has been studied by density functional perturbation theory.

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Structural, electronic, optical and thermodynamic properties of cubic REGa3 (RE=Sc or Lu) compounds: Ab initio study

Cited by 69 publications

References 49 publications

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Static and Dynamical Properties of heavy actinide Monopnictides of Lutetium

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