期刊
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
卷 111, 期 48, 页码 17050-17053出版社
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1419244111
关键词
metal-semiconductor phase transition; superhard material; first principle study; high pressure; superconductivity
资金
- Thailand Research Fund (TRF) through Royal Golden Jubilee Ph.D. Program Grant [PHD/0277/2552]
- 90th Year Chulalongkorn Scholarship
- TRF [RSA5580014]
- National Research Council of Thailand
- Ratchadaphiseksomphot Endowment Fund of Chulalongkorn University [RES560530180-AM]
- Special Task Force for Activating Research
- Ratchadaphiseksomphot Endowment Fund
- Chulalongkorn University, through the Energy Materials Physics Research Group
- Royal Thai Government
- Carl Tryggers Stiftelse for Vetenskaplig Forskning
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior
- Swedish Research Council
- Swedish Energy Agency
- National Research Foundation of Korea - Ministry of Education, Science and Technology [2014-039452]
First principles-based electronic structure calculations of super-hard iron tetraboride (FeB4) under high pressure have been undertaken in this study. Starting with a conventional superconducting phase of this material under high pressure leads to an unexpected phase transition toward a semiconducting one. This transition occurred at 53.7 GPa, and this pressure acts as a demarcation between two distinct crystal symmetries, metallic orthorhombic and semiconducting tetragonal phases, with Pnnm and I4(1)/acd space groups, respectively. In this work, the electron-phonon coupling-derived superconducting T-c has been determined up to 60 GPa and along with optical band gap variation with increasing pressure up to 300 GPa. The dynamic stability has been confirmed by phonon dispersion calculations throughout this study.
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