<abstract xmlns="http://www.w3.org/1999/xhtml"><p>First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a<sub>0</sub>), bulk modulus (B) and its pressure derivative (B′) are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan’s equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.</p></abstract>

First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present paper. The ground state properties, such as lattice constant (a0), bulk modulus (B) and its pressure derivative (B′) are reported. These results show good agreement with the experimental and other theoretical results. Besides, we have studied the Murnaghan’s equation of state, and used it to fit the theoretical electronic ground state energy and obtain thermodynamic quantities such as the bulk modulus. Furthermore the electronic band structure, total density of states and partial density of states of CeN are also discussed.

First principle calculation of structural, electronic and elastic properties of rare earth nitride

High Pressure Research Lab., Department of Physics, Barkatullah University, Bhopal-462026,

Materials Science-Poland

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

First principle calculation of the electronic and elastic properties of CeN nitride, which crystallizes in the rock-salt structure, is reported in the present...

First principle calculation of structural, electronic and elastic properties of rare earth nitride

Publié en ligne: 23 déc. 2016

Pages: 715 - 720

Reçu: 27 nov. 2015

Accepté: 26 oct. 2016

DOI: https://doi.org/10.1515/msp-2016-0123

Mots clés
nitride, electronic properties, band structure, elastic properties

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

First principle calculation of structural, electronic and elastic properties of rare earth nitride

Publié en ligne: 23 déc. 2016

Pages: 715 - 720

Reçu: 27 nov. 2015

Accepté: 26 oct. 2016

DOI: https://doi.org/10.1515/msp-2016-0123

Mots clésnitride, electronic properties, band structure, elastic properties

© Wroclaw University of Technology

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
nitride, electronic properties, band structure, elastic properties