<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

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

Crystal	Phase transition pressure [GPa]			Volume change [%]
	Present	Others	Expt.	Present	Others	Expt.
CeN
	68	68 [10]	65−70 [10]	10.0	10.8 [10]
		62 [6]		5 [6]	10.9 [10]
		88 [7]		5.8 [7]

Crystal	Approximation	C₁₁	C₁₂	C₄₄	C₁₂ – C₄₄	G	Y	A	σ	B/G
CeN	Present	315.0	73.5	77.2	−3.7	92.41	231.02	0.6393	0.249	1.666
(Others)	299.0 [7]	60.8 [7]	63.0 [7]	−2.2 [7] Calculated from others theoretical results.	119.1 [7]	278.45 [7]	–	0.168 [7]	–

Crystal	Approximation	a [Å]	B [GPa]	B′
CeN	Present	5.020	154	3.5
	Expt.	5.021(2) [10]	156(3) [10]	4.0 [10]
	Others	5.024 [10]	158.1 [10]	3.3 [10]
		5.021(1) [14]	153(1)^h	−
		5.020(1) [15]	159.0 [6]	3.3 [9]
		5.023(1) [5]	140.2 [7]
		5.020(1) [16]	158.1 [9]
		5.022(2) [17]
		5.019(2) [18]

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

Published Online: Dec 23, 2016

Page range: 715 - 720

Received: Nov 27, 2015

Accepted: Oct 26, 2016

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

Keywords
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.

Phase transition and volume change of CeN.

Calculated elastic properties of CeN.

Calculated ground state properties of rare earth nitride.

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

Published Online: Dec 23, 2016

Page range: 715 - 720

Received: Nov 27, 2015

Accepted: Oct 26, 2016

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

Keywordsnitride, electronic properties, band structure, elastic properties

© Wroclaw University of Technology

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

Phase transition and volume change of CeN.

Calculated elastic properties of CeN.

Calculated ground state properties of rare earth nitride.

Keywords
nitride, electronic properties, band structure, elastic properties