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First‐Principles Studies on Novel Polar Oxide ZnSnO 3 ; Pressure‐Induced Phase Transition and Electric Properties
Author(s) -
Nakayama Masanobu,
Nogami Masayuki,
Yoshida Masashi,
Katsumata Tetsuhiro,
Inaguma Yoshiyuki
Publication year - 2010
Publication title -
advanced materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 10.707
H-Index - 527
eISSN - 1521-4095
pISSN - 0935-9648
DOI - 10.1002/adma.200903432
Subject(s) - materials science , polar , ternary operation , polarization (electrochemistry) , phase transition , density functional theory , chemical physics , phase (matter) , oxide , condensed matter physics , polarization density , chemistry , computational chemistry , organic chemistry , physics , astronomy , computer science , metallurgy , programming language , magnetization , quantum mechanics , magnetic field
A novel polar oxide of ZnSnO 3 with LiNbO 3 ‐type structure has been investigated using first‐principles density functional theory. The calculated pressure dependence of the phase stability in the ternary Zn 2+ Sn 4+ O 2− system confirms the experimental results and detailed mechanism of the pressure‐induced phase transition (see Fig.). High spontaneous polarization of 56.9 °C cm −2 is calculated by the Berry‐phase approach, and it is attributed to the large displacement of Zn 2+ and its strong ionicity. Further improvement of the spontaneous polarization is suggested by enhancing the covalency of Sn 4+ sites.
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