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Crystal Structures of CaB3N3 at High Pressures

Accepted version
Peer-reviewed

Type

Article

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Authors

Zhang, M 
Guo, Y 
Zhu, L 
Redfern, SAT 

Abstract

Using global structure searches, we have explored the structural stability of CaB3N3, a compound analogous to CaC6, under pressure. There are two high-pressure phases with space groups R3c and Amm2 that were found to be stable between 29 and 42 GPa, and above 42 GPa, respectively. The two phases show different structural frameworks, analogous to graphitic CaC6. Phonon calculations confirm that both structures are also dynamically stable at high pressures. The electronic structure calculations show that the R3c phase is a semiconductor with a band gap of 2.21 eV and that the Amm2 phase is a semimetal. These findings help advance our understanding of the Ca-B-N ternary system.

Description

Keywords

3402 Inorganic Chemistry, 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences

Journal Title

Inorganic Chemistry

Conference Name

Journal ISSN

0020-1669
1520-510X

Volume Title

56

Publisher

American Chemical Society
Sponsorship
This research was supported by the Natural Science Foundation of China under No. 11504007, 11404035, and the Scientific and Technological Research Project of the ‘‘13th Five-Year Plan’’ of Jilin Provincial Education Department under Grant No. 201648 and 201649. Work at Carnegie was supported by EFree, an Energy Frontier Research Center funded by the DOE, Office of Science, Basic Energy Sciences under Award No. DE-SC-0001057. The infrastructure and facilities used at Carnegie were supported by NNSA Grant No. DE-NA-0002006, CDAC. JST thanks the National Natural Science Foundation of China under Grant No. 11474126.