Variable-composition structural optimization and experimental verification of MnB3and MnB4-Reference-Cited by-同舟云学术

Variable-composition structural optimization and experimental verification of MnB3and MnB4

Published:2014 Issue:30 Volume:16 Page:15866-15873
ISSN:1463-9076
Container-title:Phys. Chem. Chem. Phys.
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Niu Haiyang¹²³⁴⁵,Chen Xing-Qiu¹²³⁴,Ren Weijun¹²³⁴,Zhu Qiang⁶⁷⁸⁹,Oganov Artem R.⁶⁷⁸⁹⁵,Li Dianzhong¹²³⁴,Li Yiyi¹²³⁴

Affiliation:

1. Shenyang National Laboratory for Materials Science

2. Institute of Metal Research

3. Chinese Academy of Sciences

4. Shenyang 110016, China

5. Moscow Institute of Physics and Technology

6. Department of Geosciences

7. Center for Materials by Design, and Institute for Advanced Computational Science

8. State University of New York

9. Stony Brook, USA

Abstract

Variable-composition evolutionary algorithm calculations combined with first-principles calculations have uncovered four viable group compounds, Mn₂B, MnB, MnB₄and previously never reported MnB₃, in the well-known Mn–B binary system.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2014/CP/C4CP01339E

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