Abstract
Stability and structural transformation under high pressure are investigated for polymorphs of calcium di-silicide (CaSi2) theoretically. Using LDA calculalculaaaaation we can show that sp2-bonded structures are stabilized at high pressure against popular trigonal structure with sp3-bonded corrugated Si-planes. Our result suggests that even AlB2 structure with flat honeycomb Si-planes, which has not been found for CaSi2 experimentally, could be obtained under high pressure at low temperature. Characteristics of structural transformation of CaSi2 is discussed in comparison with the graphite-diamond transformation in which sp3 bonding is selected at high pressure.
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