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

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

By: Purvee Bhardwaj and  Sadhna Singh  
Open Access
|Dec 2016

Figures & Tables

Variation of total energy with relative volume of the B1 and B2 phases in CeN
Variation of total energy with relative volume of the B1 and B2 phases in CeN
Variation of enthalpy (H) with pressure for CeN.
Variation of enthalpy (H) with pressure for CeN.
Relative volume versus pressure for CeN
Relative volume versus pressure for CeN
Electronic band structure (BS) of CeN.
Electronic band structure (BS) of CeN.
Total density of states of CeN in NaCl phase.
Total density of states of CeN in NaCl phase.
Partial density of states (PDOS) in the NaCl phase of CeN in s, p, d and f states.
Partial density of states (PDOS) in the NaCl phase of CeN in s, p, d and f states.

Phase transition and volume change of CeN_

CrystalPhase transition pressure [GPa]Volume change [%]
PresentOthersExpt.PresentOthersExpt.
CeN
6868

[10]

65−70

[10]

10.010.8

[10]

62

[6]

5

[6]

10.9

[10]

88

[7]

5.8

[7]

Calculated elastic properties of CeN_

CrystalApproximationC11C12C44C12 – C44GYAσB/G
CeNPresent315.073.577.2−3.792.41231.020.63930.2491.666
(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]

Calculated ground state properties of rare earth nitride_

CrystalApproximationa [Å]B [GPa]B′
CeNPresent5.0201543.5
Expt.5.021(2)

[10]

156(3)

[10]

4.0

[10]

Others5.024

[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]

DOI: https://doi.org/10.1515/msp-2016-0123 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
Language: English
Page range: 715 - 720
Submitted on: Nov 27, 2015
Accepted on: Oct 26, 2016
Published on: Dec 23, 2016
Published by: Wroclaw University of Science and Technology
In partnership with: Paradigm Publishing Services
Publication frequency: 4 issues per year

© 2016 Purvee Bhardwaj, Sadhna Singh, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.