Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations
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- 作者：Basant Roondhe ; Deepak Upadhyay ; Narayan Som…
- 关键词：Density functional theory ; structural and electronic properties ; phonon dispersion curve ; thermodynamical properties
- 刊名：Journal of Electronic Materials
- 出版年：2017
- 出版时间：March 2017
- 年：2017
- 卷：46
- 期：3
- 页码：1842-1848
- 全文大小：
- 刊物类别：Chemistry and Materials Science
- 刊物主题：Optical and Electronic Materials; Characterization and Evaluation of Materials; Electronics and Microelectronics, Instrumentation; Solid State Physics;
- 出版者：Springer US
- ISSN：1543-186X
- 卷排序：46
文摘
The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew–Burke–Ernzerhof spin polarized generalized gradient approximation and Perdew–Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.