A study of the phase transitions, electronic structures and thermodynamic properties of Mg2X (X ¼ Ge, Si and Sn) under high pressure
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In this work, we theoretically investigate phase transitions, electronic structures and thermodynamic properties of Mg2X (X ¼ Ge, Si and Sn) under high pressures. To reach this goal, the total energy has been calculated by using the full-potential linearized augmented plane wave (FP-LAPW) method with generalized gradient approximation (GGA), local density approximation (LDA) and EngeleVosko approximation (EV-GGA), which are based on the exchange-correlation energy optimization.
Nội dung trích xuất từ tài liệu:
A study of the phase transitions, electronic structures and thermodynamic properties of Mg2X (X ¼ Ge, Si and Sn) under high pressure
Nội dung trích xuất từ tài liệu:
A study of the phase transitions, electronic structures and thermodynamic properties of Mg2X (X ¼ Ge, Si and Sn) under high pressure
Tìm kiếm theo từ khóa liên quan:
Advanced materials and devices Phase transitions Thermodynamic properties Phase transitions Full-potential Linearized augmented plane waveGợi ý tài liệu liên quan:
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