There is a considerable amount of interest in the high-pressure phases of transition metal dioxides because these phases quite often exhibit high bulk moduli and thus are good candidates for hard materials. Here, we report the results of first-principles electronic structure calculations of the equation of state and volume-dependent bulk and electronic properties for a number of such oxides. A full-potential linear muffin-tin orbital method has been employed within the local density and general gradient approximations for exchange-correlation effects. The rutile-type and fluorite-type phases of these dioxides have been investigated. It was found that fluorite-type phases possess high bulk moduli, which is a result of a strong covalent bonding between d-states of transition metal and oxygen p-states. The possibility to stabilize these high-pressure phases at ambient conditions, for instance by epitaxial growth on a cubic substrate, could open new avenues for hard meterials to be used in technological applications.

• Гречнєв Геннадій Євгенович (фізико-математичні науки)

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