ELECTRONIC AND STRUCTURAL PROPERTIES OF ALKALINE-EARTH OXIDES UNDER HIGH PRESSURE
作者： G. Kalpana , B. Palanivel , M. Rajagopalan
关键词: Semimetal 、 Band gap 、 Alkaline earth oxides 、 Condensed matter physics 、 Electronic band 、 Structural phase 、 High pressure 、 Materials science 、 Phase (matter)
摘要: The linear muffin-tin-orbital method in its tight-binding representation is used to calculate the band structures and investigate structural phase stability of MgO, CaO, SrO under high pressures. calculated equilibrium properties agree well with experimental data. In CaO SrO, B1-B2 transition occurs at 557 317 kbar, respectively, which are agreement observations. For MgO from B1 B2 found occur a very pressure 1975 kbar. electronic normal pressures variation fundamental gaps as function calculated.
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