Structural, Elastic and Thermodynamic Properties of ScP Compound: DFT Study

Benamrani, A.; Daoud, Salah; Saini, Pawan

doi:10.21272/jnep.13(1).01008

Cited by 18 publications

(17 citation statements)

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“…Our value (15.58 eV) of ћωp for BSb compound is lower than the theoretical value 17.26 eV reported by Bioud et al [22]. Bulk modulus B is still used as a preliminary measure of the hardness of material but in order to confirm it, other properties must also be taken into account [23].There are several approaches usually used to determine the microhardness H of materials [24][25][26][27][28][29][30][31][32][33]. Chen et al [34] found that the hardness of polycrystalline materials correlated with the product of the squared Pugh's modulus ratio and the shear modulus, while Attard [35] found a linear function between the covalent charge and the reduced microhardness for several III-V semiconducting materials.…”

Section: Theory Results and Discussioncontrasting

confidence: 58%

Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Mezouar

Logzit²

2023

IJPR

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Based on the reflective index reported in the literature, the present work aims to investigate the plasmon energy, the microhardness and the homopolar band gap energy of BxAl1-xSb ternary semiconducting alloys as a function of boron concentration x in the range 0 –1. We found that both the plasmon energy and the microhardness of BxAl1-xSb alloys change gradually but not monotonically with increasing of boron concentration x from 0 to 1, while the homopolar band gap energy increases monotonically with enhancing of x. We emphasize that a boron concentration x dependent plasmon energy and microhardness between 0 and 1 is extremely unusual behavior for BxAl1-xSb alloys. Normally, both plasmon energy and the microhardness monotonically increase with increasing boron concentration x as it was mentioned in the literature. The plasmon energy of AlSb and BSb was found to be 16.14 and 15.58 eV, respectively. Our value (16.14 eV) of the plasmon energy for AlSb compound is higher than the result (13.8 eV) reported by Böer and Pohl. The minimum of the plasmon energy was found to be 14.4 eV for both B0.5Al0.5Sb and B0.625Al0.375Sb alloys. The microhardness of AlSb was found at around 7.56 GPa, while that of BSb was found to be 6.51 GPa. Similar to the plasmon energy, the minimum value of the microhardness was found to be 4.45 GPa for both B0.5Al0.5Sb and B0.625Al0.375Sb alloys.

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Section: Theory Results and Discussioncontrasting

confidence: 58%

Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Mezouar

Logzit²

2023

IJPR

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“…Several works calculate the Debye temperature θD of solids from the elastic constants [8,[19][20][21][22]. Usually, θD decreases with increasing temperature and increases with increasing pressure [8].…”

Section: Crystal Densitymentioning

confidence: 99%

“…The value of θD can be determined with high precision from low-temperature measurements of the specific heat [19]. The Debye temperature θD of several ionic compounds is adjusted to the bulk modulus B as follows [16,22]:…”

Section: Crystal Densitymentioning

confidence: 99%

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Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Okba¹,

Mezouar²

2022

J. Nano- Electron. Phys.

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Based on the experimental equations of state (EOS) of the parameters reported in the literature, in the present work, we reproduced the variation in the unit cell volume up to phase transition pressure for calcium-based chalcogenide CaX (X  S, Se, Te) semiconductor materials. We also studied the high-pressure effect on the crystal density, isothermal bulk modulus, the first order pressure derivative of the isothermal bulk modulus, and the Grüneisen parameter for CaX (X  S, Se, Te) binary compounds. It was found that, as the pressure increases, both the crystal density and the isothermal bulk modulus increase, while the first order pressure derivative of the bulk modulus and the Grüneisen parameter decrease gradually for all materials of interest. Similar behaviors of all these parameters against pressure were observed for several materials in the literature.

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“…The mechanical properties and their related parameters of semiconductors and other materials are very important [31], [32], [33]. Elastic constants of CZTS bulk material have been calculated through second derivative of Helmholtz free energy versus strain as follows [34]:…”

Section: Elasticstiffness Constantsmentioning

confidence: 99%

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

Boutahar

Benamrani

et al. 2022

Annals of West University of Timisoara - Physics

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In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV , the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

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Structural, Elastic and Thermodynamic Properties of ScP Compound: DFT Study

Cited by 18 publications

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Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

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Structural, Elastic and Thermodynamic Properties of ScP Compound: DFT Study

Cited by 18 publications

References 0 publications

Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Plasmon energy and microhardness of BxAl1-xSb alloys: semi-empirical prediction

Some Physical Parameters of Calcium Chalcogenides at High Pressures: Semi-Empirical Approach

Elastic Constants of Tetragonal Cu2ZnSnS4Semiconductor: AB-Initio Calculation

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Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation