Journal
APPLIED PHYSICS LETTERS
Volume 96, Issue 3, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3293451
Keywords
ab initio calculations; band structure; calcium compounds; crystal growth; crystal structure; electrical resistivity; high-pressure effects; phase diagrams
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Funding
- National Science Foundation of China [50821001, 50772094, 50532020]
- State Key Program for Basic Research of China [2005CB724400]
- Program for Changjiang Scholars and Innovative Research team in University [IRT0650]
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Via the combination of theoretical and experimental investigations, we have synthesized the single crystal of pure calcium tetraboride (CaB4) under the conditions of high pressure and high temperature. The Temperature (T)-Pressure (P) phase diagram of Ca-B binary system has been obtained. The recovered CaB4 after decompression of high pressure is characterized to have a ThB4-type tetragonal structure. Both the calculated band structure and the measured temperature-dependent resistivity are indicative of the intrinsic metallic property of CaB4, contrary to the hypothetical semiconducting behavior.
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