期刊
JOURNAL OF THE KOREAN PHYSICAL SOCIETY
卷 75, 期 12, 页码 990-996出版社
KOREAN PHYSICAL SOC
DOI: 10.3938/jkps.75.990
关键词
Orthorhombic BiOIO3; First-principles calculations; Orthorhombic stability; Primary order parameter; Polar phase
资金
- Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Education [2018R1D1A1B07040682]
- National Research Foundation of Korea [2018R1D1A1B07040682] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Newly discovered polar BiOIO3 with orthorhombic stability (Pca2(1) phase) was analyzed using first-principles calculations. To clarify the physics of BiOIO3, we assumed that a phase transition occurs from a fictitious tetragonal P4/nmm phase to an orthorhombic Pca2(1) phase based on group theory and a symmetry mode analysis. The energetics and the order parameters involved in the transition from the tetragonal to the orthorhombic phase were analyzed. The primary order parameter of the phase transition is closely related to two tilting modes of the oxygen polyhedral (M-4 and M-1 modes). We also present the relationship of the distortion modes to the structural phase transition and the physical properties of the polar phase.
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