NDLI: Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

Content Provider	Springer Nature Link
Author	Roondhe, Basant Upadhyay, Deepak Som, Narayan Pillai, Sharad B. Shinde, Satyam Jha, Prafulla K.
Copyright Year	2017
Abstract	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.
Starting Page	1842
Ending Page	1848
Page Count	7
File Format	PDF
ISSN	03615235
Journal	Journal of Electronic Materials
Volume Number	46
Issue Number	3
e-ISSN	1543186X
Language	English
Publisher	Springer US
Publisher Date	2017-01-06
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Density functional theory structural and electronic properties phonon dispersion curve thermodynamical properties Optical and Electronic Materials Characterization and Evaluation of Materials Electronics and Microelectronics, Instrumentation Solid State Physics
Content Type	Text
Resource Type	Article
Subject	Materials Chemistry Electronic, Optical and Magnetic Materials Condensed Matter Physics Electrical and Electronic Engineering

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