Investigations on structural determination of semi-transition-metal borides
Author:
Affiliation:
1. State Key Laboratory of Superhard Materials
2. Key Laboratory of Automobile Materials of MOE, and Department of Materials Science
3. Jilin University
4. Changchun 130012
5. P. R. China
Abstract
The present calculations show a series of semi-transition-metal borides with the long-assumed I4/mcm symmetry are dynamically unstable and I4/m structure is predicted to be both energetically and dynamically stable by freezing the unstable phonon mode.
Funder
National Natural Science Foundation of China
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP06550G
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