Ground State Stability and Thermal Properties of ErCu Using First Principles Study

Автори Dhara Raval1, Bindiya Babariya1, Sanjeev K. Gupta2, P. N. Gajjar1
Приналежність

1Department of Physics, University School of Sciences, Gujarat University, 380009 Ahmedabad, India

2Computational Materials and Nanoscience Group, Department of Physics, St. Xavier's College, 380009 Ahmedabad, India
Е-mail pngajjar@gujaratuniversity.ac.in
Випуск Том 12, Рік 2020, Номер 2
Дати Received 18 February 2020; revised manuscript received 15 April 2020; published online 25 April 2020
Посилання Dhara Raval, Bindiya Babariya, Sanjeev K. Gupta, et al., J. Nano- Electron. Phys. 12 No 2, 02031 (2020)
DOI https://doi.org/10.21272/jnep.12(2).02031
PACS Number(s) 46.15. – x, 0.270. – c, 61.50 – f, 62.30 + d, 63.20 – e, 65.40 – b
Ключові слова ErCu (3) , Density Functional Theory (5) , Elastic properties (2) , Thermal properties (2) .
Анотація

We have investigated elastic, vibrational and thermal properties of B2 type ErCu intermetallic compound using density functional theory (DFT). The positive phonon frequencies reflect the dynamical stability of ErCu intermetallic compound in the B2 type cubic structure phase. Furthermore, the density functional perturbation theory (DFPT) as implemented in quasi-harmonic approximation (QHA) was used for the calculation of thermal properties such as vibrational energy ΔF, entropy S, internal energy ΔE and constant-volume specific heat Cv of the ErCu. The entropy of ErCu is ~ 18 J∙K – 1∙mol – 1 that concluded that, the ErCu compound is not harder compound. The computed Poisson’s ratio (), Young’s modulus (E), bulk modulus (B) and shear modulus (GH) are 0.30, 66.65 GPa, 62.99 GPa and 25.18 GPa respectively. The B/GH ratio is 2.50, which confirmed the good ductility of ErCu intermetallic compound.

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