Crystal structure and physical properties of Mo{sub 2}B: First-principle calculations
- College of Materials Science and Engineering and State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China)
- College of Physics, Jilin Normal University, Siping 136000 (China)
Several decades ago, Mo{sub 2}B was assumed to have an Al{sub 2}Cu-type structure with I4/mcm space group. Using ab initio phonon calculations, we identify the earlier proposed Al{sub 2}Cu-type structure is dynamically unstable at ambient pressure. An energetically more favorable phase with the tetragonal I4/m structure was then predicted by employing frozen-phonon technique. The currently predicted I4/m phase is mechanically and dynamically stable and energetically more favorable than that of the earlier proposed Al{sub 2}Cu-type structure. The electronic structures calculations indicate that Mo{sub 2}B is a metal with several bands crossing the Fermi level. Our analysis indicates that the three-dimensional network of the covalent Mo-B bond is responsible for the ultra-incompressible property of Mo{sub 2}B.
- OSTI ID:
- 22271222
- Journal Information:
- Journal of Applied Physics, Vol. 115, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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