Structural phase transition, elastic constants and thermodynamic properties of TmAs: A DFT study

Amari, S.; Daoud, Salah

doi:10.1016/j.cocom.2022.e00764

Cited by 15 publications

(15 citation statements)

References 43 publications

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“…It can be seen that the entropy S increases with the increase of temperature T . Similar qualitative behavior of the entropy S versus temperature has been reported for (3C-SiC) material [37], and cubic rock-salt thulium arsenide (TmAs) compound [41]. We note that the entropy S of Cd 0.75 Cr 0.25 Se remains higher than that of Zn 0.75 Cr 0.25 S at all temperatures.…”

Section: Structural and Thermodynamic Propertiessupporting

confidence: 83%

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

2023

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Using the full-potential linearized augmented plane wave plus local orbital method based on spinpolarized density functional theory, we investigate the parameters of the structure, the electronic, magnetic, and thermodynamic properties of cubic zinc-blende Cd0.75Cr0.25Se and Zn0.75Cr0.25S ordered ferromagnetic materials. We adopt the Perdew-Burke-Ernzerhof generalized gradient approximation and the modified Becke-Johnson exchange potential for the exchange-correlation energy and potential. Furthermore, the effect of high pressure on the normalized unit cell volume, bulk modulus, and Grüneisen parameter for both CdSe and ZnS binary compounds as well as for Cd0.75Cr0.25Se and Zn0.75Cr0.25S partially substituted materials was also predicted. The results indicate that both these materials are stabilized in the ferromagnetic phase. Using the modified Becke-Johnson approach and Perdew-Burke-Ernzerhof generalized gradient approximation, our calculations also demonstrate that both Cd0.75Cr0.25Se and Zn0.75Cr0.25S alloys are semiconductors with the magnetic moment of 4 µB per formula unit. Furthermore, the calculations of the s-d exchange constant and p-d exchange constant clearly indicate the magnetic nature of these compounds. Finally, in order to gain further information, basic thermodynamic properties such as heat capacity, thermal expansion coefficient, and entropy have been explored using the quasi-harmonic Debye model.

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Section: Structural and Thermodynamic Propertiessupporting

confidence: 83%

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

2023

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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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“…The hardness has a significant effect on the applications of the functional materials [44]. If the elastic moduli of the aggregate polycrystalline solids are known, it is possible to use them to calculate their hardness and several other paramters [45][46][47][48][49][50]. The Vickers hardness HV and the shear modulus G are related by the empirical formula given as: HV = 0.1475 × G [51,52].…”

Section: Theory and Discussion Of The Resultsmentioning

confidence: 99%

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

Benmakhlouf,

Mezouar,

Daoud

2024

Int. J. Sci. World

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In the present work, we studied the effect of the incorporation of Lanthanum (La) atoms into Samarium monosulfide (SmS) small gap mag-netic semiconductor birary compound. So some physical properties of pure (SmS) and La-doped SmS compound LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys) were obtained. We found that the longitudinal wave velocity of LaxSm1-xS ternary alloys decreases monotonically and non-linearly with increasing La-concentration (x) from 0 to 35%, while the transverse and average elastic wave velocities, Debye tem-perature and Vickers Hardness for LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) ternary alloys change non-monotonically and varied non-linearly with increasing La-concentration (x). For LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys, the lattice parameters and the elastic constants used here are taken from the work of Schärer and Wachter (Solid State Communications, Vol. 96, No. 7, (1995), pp. 497–501), while for SmS divalent chalcogenide birary compound, the elastic constants used here are taken from the book edited by Sirdeshmukh et al. (D. B. Sirdeshmukh, L. Sirdeshmukh, K. G. Subhadra, Micro-and macro-properties of solids, Springer-Verlag Berlin Heidelberg, 2006, page 269). The Debye temperature was calculated using two different approches (Debye’s approch and Blackman’s approch) To the best of author knowledge, there is no any data in the literature on the Debye temperature and the minimum thermal conductivity for LaxSm1-xS (x = 0.1, 0.25 and 0.35) ternary alloys to make comparaison.

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Structural phase transition, elastic constants and thermodynamic properties of TmAs: A DFT study

Cited by 15 publications

References 43 publications

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

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

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

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Structural phase transition, elastic constants and thermodynamic properties of TmAs: A DFT study

Cited by 15 publications

References 43 publications

Structural, Thermodynamic and Magneto-Electronic Properties of Cd0.75Cr0.25Se and Zn0.75Cr0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd0.75Cr0.25Se and Zn0.75Cr0.25S: An <i>Ab-Initio</i> Study

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

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

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Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study

Structural, Thermodynamic and Magneto-Electronic Properties of Cd_0.75Cr_0.25Se and Zn_0.75Cr_0.25S: An <i>Ab-Initio</i> Study