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Pressure induced insulator-metal transition of solid LiH
The equation of state and the electronic band structure of solid LiH have been calculated using the local-density functional theory with Ceperley and Alder's exchange-correlation potential in the muffin-tin approximation. The band gap is the direct gap with the X 1 minus; X′ 4 symmetries up to...
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Published in: | Physics letters. A 1988-01, Vol.126 (5), p.348-352 |
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Main Authors: | , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | The equation of state and the electronic band structure of solid LiH have been calculated using the local-density functional theory with Ceperley and Alder's exchange-correlation potential in the muffin-tin approximation. The band gap is the direct gap with the X
1 minus; X′
4 symmetries up to the band closing at
V
M
=3.35
cm
3
mole
−1. At further compression, the band crossing occurs between the state with the Z
1 symmetry and that of the Z
3 symmetry. The transition pressure of metallization is estimated to be
P
M
=226
GPa. Using the Debye model, the zero-point pressure is also calculated with the Debye temperature theoretically determined. The Debye temperature of
7LiH at normal density is 1115 K in agreement with the experimental value 1190 ± 80 K. |
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ISSN: | 0375-9601 1873-2429 |
DOI: | 10.1016/0375-9601(88)90848-1 |