Theoretical prediction of structural stability, electronic and elastic properties of ZrSi2 under pressure. Issue 46 (23rd May 2015)

• Record Type: Journal Article
• Authors: Hao, Ruru; Zhang, Xinyu; Qin, Jiaqian; Zhang, Suhong; Ning, Jinliang; Sun, Na; Ma, Mingzhen; Liu, Riping
• Is Part Of: RSC advances. Volume 5:Issue 46(2015)
• Page Start: 36779
• Page End: 36786
• Publication Date: 2015-05-23
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c5ra01964h
• Languages: English
• ISSNs: 2046-2069

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj14jbg59w" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />The elastic constants, DOS, charge density distribution and the fundamental thermodynamic data such as the specific heat, thermal expansion coefficient and Debye temperature under different temperatures and pressures are theoretically determined.</p> </abstract>