Improper ferroelectricity and multiferroism in 2H-BaMnO3
作者： Julien Varignon , Philippe Ghosez
DOI: 10.1103/PHYSREVB.87.140403
关键词: Structural phase 、 Hexagonal crystal system 、 Multiferroics 、 Condensed matter physics 、 Valence (chemistry) 、 Materials science 、 Antiferromagnetism 、 Ground state 、 Phase transition 、 Ferroelectricity 、 Electronic, Optical and Magnetic Materials
摘要: Using first-principles calculations, we study theoretically the stable $2H$ hexagonal structure of BaMnO${}_{3}$. We show that from high-temperature $P{6}_{3}/mmc$ structure, compound should exhibit an improper ferroelectric structural phase transition to a $P{6}_{3}cm$ ground state. Combined with its antiferromagnetic properties, $2H$-BaMnO${}_{3}$ is therefore expected be multiferroic at low temperature. The mechanism in ${\mathrm{BaMnO}}_{3}$ appears similar what was reported YMnO${}_{3}$ spite totally different atomic arrangement, cation sizes, and Mn valence
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128.84.21.199参考文章(28)
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