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虎门体育官方登录入口网:标题

Theoretical study of stability and electronic structure of the new type of ferroelectric materials XSnO3 (X = Mn, Zn, Fe, Mg)

虎门体育官方登录入口网:作者

作者:Zhu, WL (Zhu, Wei-Ling)^[1,2 ]; Chen, XY (Chen, Xing-Yuan)^[1,3,4 ]; Zhao, YJ (Zhao, Yu-Jun)^[3,4 ]; Lai, TS (Lai, Tian-Shu)^[2 ]

虎门体育官方登录入口网:期刊信息

虎门体育官方登录入口网:摘要

Based on first-principles calculations and thermodynamic stability analysis, we find that MnSnO3 and MgSnO3 could be synthesized under restricted condition, as their bulk phases are stable in a limited chemical potential range with respect to the competing phases. It is also found that FeSnO3 and ZnSnO3 are unstable under thermodynamic equilibrium conditions. Electronic structure calculations suggest that the hybridization between TM (transition metal) and O could play important roles for magnetoelectric properties in the XSnO3 (X = Mn, Zn, Fe), while the hybridization between Sn and O dominates in MgSnO3.

虎门体育官方登录入口网:关键词

作者关键词:Stability; phase diagram; electronic structure; ferroelectric material

虎门体育官方登录入口网:作者信息

作者信息

通讯作者地址:Chen, XY (通讯作者)

Guangdong Univ Petrochem Technol, Sch Sci, Dept Phys, Maoming 525000, Guangdong, Peoples R China.   增强组织信息的名称     Guangdong University of Petrochemical Technology

地址:

	[ 1 ] Guangdong Univ Petrochem Technol, Sch Sci, Dept Phys, Maoming 525000, Guangdong, Peoples R China   增强组织信息的名称     Guangdong University of Petrochemical Technology
	[ 2 ] Sun Yat Sen Univ, Sch Phys & Engn, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Guangdong, Peoples R China   增强组织信息的名称     Sun Yat Sen University
	[ 3 ] S China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 4 ] S China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology

电子邮件地址:85chenxingyuan@163.com

虎门体育官方登录入口网:出版商

WORLD SCIENTIFIC PUBL CO PTE LTD, 5 TOH TUCK LINK, SINGAPORE 596224, SINGAPORE

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