Accessible Unlicensed Requires Authentication Published by De Gruyter October 16, 2013

Ab-initio studies of some rare-earth borides: CeB2, PrB2, NdB2, and PmB2

Haci Ozisik, Engin Deligoz, Kemal Colakoglu and Gokhan Surucu

Abstract

The structural, mechanical and thermal properties of CeB2, PrB2, NdB2, and PmB2 compounds in hexagonal AlB2-type (P6/mmm) and ReB2-type structures (P63/mmc) are investigated using density functional theory. The results indicate that those compounds with hexagonal AlB2 structure are the most stable among the considered structures. The mechanical properties are calculated according to the elastic constants by means of the Voigt–Reuss–Hill averaging scheme. The temperature dependence of various quantities such bulk modulus, Debye temperature, thermal expansion, heat capacity, and Grüneisen parameter have been analyzed using the quasi-harmonic Debye model.


* Correspondence address, Assoc. Prof. Dr. Engin Deligoz, Aksaray University, Department of Physics, Main Campus 68100, Aksaray, Turkey, Tel.: +903822882160, Fax: +903822882125, E-mail:

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Received: 2012-9-6
Accepted: 2013-3-20
Published Online: 2013-10-16
Published in Print: 2013-09-12

© 2013, Carl Hanser Verlag, München