First-principle investigations of the peculiar magnetic behavior of Sr 2 FeOsO 6
2014; Wiley; Volume: 08; Issue: 09 Linguagem: Inglês
10.1002/pssr.201409287
ISSN1862-6270
AutoresJing Wang, Ningning Zu, Xianfeng Hao, Yuanhui Xu, Zhiping Li, Zhijian Wu, Faming Gao,
Tópico(s)Multiferroics and related materials
Resumophysica status solidi (RRL) – Rapid Research LettersVolume 08, Issue 09 p. 776-780 Rapid Research Letter First-principle investigations of the peculiar magnetic behavior of Sr2FeOsO6 Jing Wang, Jing Wang Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. China State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. ChinaSearch for more papers by this authorNingning Zu, Ningning Zu State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. ChinaSearch for more papers by this authorXianfeng Hao, Xianfeng Hao Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorYuanhui Xu, Yuanhui Xu Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorZhiping Li, Zhiping Li Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorZhijian Wu, Corresponding Author Zhijian Wu [email protected] State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. China Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, P.R. ChinaSearch for more papers by this authorFaming Gao, Corresponding Author Faming Gao [email protected] Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. China Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, P.R. ChinaSearch for more papers by this author Jing Wang, Jing Wang Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. China State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. ChinaSearch for more papers by this authorNingning Zu, Ningning Zu State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. ChinaSearch for more papers by this authorXianfeng Hao, Xianfeng Hao Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorYuanhui Xu, Yuanhui Xu Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorZhiping Li, Zhiping Li Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. ChinaSearch for more papers by this authorZhijian Wu, Corresponding Author Zhijian Wu [email protected] State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022 P.R. China Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, P.R. ChinaSearch for more papers by this authorFaming Gao, Corresponding Author Faming Gao [email protected] Key Laboratory of Applied Chemistry, Yanshan University, 066004 Qinhuangdao, P.R. China Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004, P.R. ChinaSearch for more papers by this author First published: 19 July 2014 https://doi.org/10.1002/pssr.201409287Citations: 10Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onEmailFacebookTwitterLinkedInRedditWechat Abstract Structural, electronic and magnetic properties of Sr2FeOsO6 have been revisited by using the first-principle calculations. Semiconducting behavior is reproduced. The band gap is 0.09 eV from generalized gradient approximation (GGA) and 0.30 eV by considering both SOC and U, a bit larger than the experimental observed 0.125 eV. In the C-type antiferromagnetic configuration, spin frustration is found by analysing the magnetic exchange parameters, explaining the experimental observed magnetic complexity. (© 2014 WILEY-VCH Verlag GmbH &Co. KGaA, Weinheim) References 1 Y. Krockenberger et al., Phys. Rev. B 75, 020404(R) (2007). 1 K.-W. Lee and W. E. Pickett, Phys. Rev. B 77, 115101 (2008). 1 R. Macquart et al., Inorg. Chem. 44, 9676 (2005). 1 M. W. Lufaso et al., J. Solid State Chem. 181, 623 (2008). 1 W. Y. Song et al., J. Chem. Phys. 130, 114707 (2009). 1 C. Tian et al., Inorg. Chem. 50, 4142 (2011). 1 J. Wang, J. Meng, and Z. J. Wu, Chem. Phys. Lett. 501, 324 (2011). 1 A. W. Sleight et al., Inorg. Chem. 1, 245 (1962). 1 A. K. Paul et al., Inorg. Chem. 52, 6713 (2013). 1 A. K. Paul et al., Phys. Rev. Lett. 111, 167205 (2013). 1 R. Morrow et al., J. Am. Chem. Soc. 135, 18824 (2013). 1 B. H. Yan et al., Phys. Rev. Lett. 112, 147202 (2014). 1 K. Schwarz and P. Blaha, Comput. Mater. Sci. 28, 259 (2003). 1 P. Blaha et al., WIEN2K, An Augmented Plane Wave and Local Orbitals Program for Calculating Crystal Properties; Technical University Wien, Vienna, 2001. 1 G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 1 G. Kresse and J. Hafner, Phys. Rev. B 49, 14251 (1994). 1 G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). 1 G. Kresse and J Furthmüller, Phys. Rev. B 54, 11169 (1996). 1 S.-H. Kim et al., Chem. Mater. 17, 3711 (2005). 1 H. J. Xiang et al., Phys. Rev. Lett. 100, 167207 (2008). 1 X. Dai et al., J. Comput. Chem. 29, 2187 (2008). 1 Kanungo et al., Phys. Rev. B 89, 214414 (2014). Citing Literature Volume08, Issue09September 2014Pages 776-780 ReferencesRelatedInformation
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