Na1/2Bi1/2VO3 and K1/2Bi1/2VO3: New Lead-Free Tetragonal Perovskites with Moderate c/a Ratios

被引：7

作者：

Yamamoto, Hajime ^{[1
,6
]}

Ogata, Takahiro ^{[1
]}

Patel, Satyanarayan ^{[2
]}

Koruza, Jurij ^{[2
]}

Roedel, Juergen ^{[2
,3
]}

Paul, Atanu ^{[4
]}

Saha-Dasgupta, Tanusri ^{[4
]}

Sakai, Yuki ^{[5
]}

Itoh, Mitsuru ^{[1
]}

Azuma, Masaki ^{[1
]}

机构：

[1] Tokyo Inst Technol, Lab Mat & Struct, Yokohama, Kanagawa 2268503, Japan

[2] Tech Univ Darmstadt, Inst Mat Sci, D-64287 Darmstadt, Germany

[3] Tokyo Inst Technol, Inst Innovat Res, Tokyo Tech World Res Hub Initiat WRHI, Yokohama, Kanagawa 2268503, Japan

[4] Indian Assoc Cultivat Sci, Kolkata 700032, India

[5] Kanagawa Inst Ind Sci & Technol, Ebina, Kanagawa 2430435, Japan

[6] Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Aoba Ku, Katahira 2-1-1, Sendai, Miyagi 9808577, Japan

来源：

CHEMISTRY OF MATERIALS | 2018年 / 30卷 / 19期

基金：

日本学术振兴会;

关键词：

FREE PIEZOELECTRIC CERAMICS; TOTAL-ENERGY CALCULATIONS; BOND-VALENCE PARAMETERS; MUFFIN-TIN ORBITALS; WAVE BASIS-SET; POWDER DIFFRACTION; FREE PIEZOCERAMICS; SOLID-SOLUTION; 3-DIMENSIONAL VISUALIZATION; 1ST-PRINCIPLES CALCULATIONS;

D O I：

10.1021/acs.chemmater.8b02379

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New lead-free tetragonal perovskites Na1/2Bi1/2VO3 and K1/2Bi1/2VO3 were synthesized under high pressure (6 GPa) and high temperature (1473 K), based on the design of materials optimizing the lone pair effect of the A-site ion and utilizing the Jahn Teller effect in the B-site V4+. The magnitudes of the c/a ratio and spontaneous polarization, P-s, were 1.085 and 108 mu C/cm(2), respectively (73 mu C/cm(2) by the point charge model), for Na1/2Bi1/2VO3 and 1.054 and 92 mu C/cm(2), respectively (56 mu C/ cm(2) by the point charge model), for K1/2Bi1/2VO3, which are comparable to the well-known lead-based ferroelectric PbTiO3. This approach can guide the design of new lead-free ferroelectric and piezoelectric materials.

引用

页码：6728 / 6736

页数：9

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