Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $

Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former...
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Autor*in:	An, Ming [verfasserIn] Zhang, Hui-Min [verfasserIn] Weng, Ya-Kui [verfasserIn] Zhang, Yang [verfasserIn] Dong, Shuai [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2015

Schlagwörter:	titanate ferrimagnetic ferroelectricity

Übergeordnetes Werk:	Enthalten in: Frontiers of physics in China - Berlin : Heidelberg : Springer, 2006, 11(2015), 2 vom: 29. Dez.
Übergeordnetes Werk:	volume:11 ; year:2015 ; number:2 ; day:29 ; month:12

Links:	Volltext

DOI / URN:	10.1007/s11467-015-0535-4

Katalog-ID:	SPR01987944X

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245	1	0	\|a Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
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520			\|a Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors.
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allfields	10.1007/s11467-015-0535-4 doi (DE-627)SPR01987944X (SPR)s11467-015-0535-4-e DE-627 ger DE-627 rakwb eng 530 ASE An, Ming verfasserin aut Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors. titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213 Zhang, Hui-Min verfasserin aut Weng, Ya-Kui verfasserin aut Zhang, Yang verfasserin aut Dong, Shuai verfasserin aut Enthalten in Frontiers of physics in China Berlin : Heidelberg : Springer, 2006 11(2015), 2 vom: 29. Dez. (DE-627)509758428 (DE-600)2228431-X 1673-3606 nnns volume:11 year:2015 number:2 day:29 month:12 https://dx.doi.org/10.1007/s11467-015-0535-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 11 2015 2 29 12
spelling	10.1007/s11467-015-0535-4 doi (DE-627)SPR01987944X (SPR)s11467-015-0535-4-e DE-627 ger DE-627 rakwb eng 530 ASE An, Ming verfasserin aut Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors. titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213 Zhang, Hui-Min verfasserin aut Weng, Ya-Kui verfasserin aut Zhang, Yang verfasserin aut Dong, Shuai verfasserin aut Enthalten in Frontiers of physics in China Berlin : Heidelberg : Springer, 2006 11(2015), 2 vom: 29. Dez. (DE-627)509758428 (DE-600)2228431-X 1673-3606 nnns volume:11 year:2015 number:2 day:29 month:12 https://dx.doi.org/10.1007/s11467-015-0535-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 11 2015 2 29 12
allfields_unstemmed	10.1007/s11467-015-0535-4 doi (DE-627)SPR01987944X (SPR)s11467-015-0535-4-e DE-627 ger DE-627 rakwb eng 530 ASE An, Ming verfasserin aut Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors. titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213 Zhang, Hui-Min verfasserin aut Weng, Ya-Kui verfasserin aut Zhang, Yang verfasserin aut Dong, Shuai verfasserin aut Enthalten in Frontiers of physics in China Berlin : Heidelberg : Springer, 2006 11(2015), 2 vom: 29. Dez. (DE-627)509758428 (DE-600)2228431-X 1673-3606 nnns volume:11 year:2015 number:2 day:29 month:12 https://dx.doi.org/10.1007/s11467-015-0535-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 11 2015 2 29 12
allfieldsGer	10.1007/s11467-015-0535-4 doi (DE-627)SPR01987944X (SPR)s11467-015-0535-4-e DE-627 ger DE-627 rakwb eng 530 ASE An, Ming verfasserin aut Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors. titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213 Zhang, Hui-Min verfasserin aut Weng, Ya-Kui verfasserin aut Zhang, Yang verfasserin aut Dong, Shuai verfasserin aut Enthalten in Frontiers of physics in China Berlin : Heidelberg : Springer, 2006 11(2015), 2 vom: 29. Dez. (DE-627)509758428 (DE-600)2228431-X 1673-3606 nnns volume:11 year:2015 number:2 day:29 month:12 https://dx.doi.org/10.1007/s11467-015-0535-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 11 2015 2 29 12
allfieldsSound	10.1007/s11467-015-0535-4 doi (DE-627)SPR01987944X (SPR)s11467-015-0535-4-e DE-627 ger DE-627 rakwb eng 530 ASE An, Ming verfasserin aut Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ 2015 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors. titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213 Zhang, Hui-Min verfasserin aut Weng, Ya-Kui verfasserin aut Zhang, Yang verfasserin aut Dong, Shuai verfasserin aut Enthalten in Frontiers of physics in China Berlin : Heidelberg : Springer, 2006 11(2015), 2 vom: 29. Dez. (DE-627)509758428 (DE-600)2228431-X 1673-3606 nnns volume:11 year:2015 number:2 day:29 month:12 https://dx.doi.org/10.1007/s11467-015-0535-4 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_152 GBV_ILN_161 GBV_ILN_171 GBV_ILN_187 GBV_ILN_224 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 AR 11 2015 2 29 12
language	English
source	Enthalten in Frontiers of physics in China 11(2015), 2 vom: 29. Dez. volume:11 year:2015 number:2 day:29 month:12
sourceStr	Enthalten in Frontiers of physics in China 11(2015), 2 vom: 29. Dez. volume:11 year:2015 number:2 day:29 month:12
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	titanate ferrimagnetic ferroelectricity
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container_title	Frontiers of physics in China
authorswithroles_txt_mv	An, Ming @@aut@@ Zhang, Hui-Min @@aut@@ Weng, Ya-Kui @@aut@@ Zhang, Yang @@aut@@ Dong, Shuai @@aut@@
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Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. 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author	An, Ming
spellingShingle	An, Ming ddc 530 misc titanate misc ferrimagnetic misc ferroelectricity Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
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topic_title	530 ASE Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ titanate (dpeaa)DE-He213 ferrimagnetic (dpeaa)DE-He213 ferroelectricity (dpeaa)DE-He213
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title	Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
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title_full	Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
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author_browse	An, Ming Zhang, Hui-Min Weng, Ya-Kui Zhang, Yang Dong, Shuai
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title_sort	possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: a first-principles study on $ y_{0.5} %$ la_{0.5} %$ tio_{3} $
title_auth	Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
abstract	Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors.
abstractGer	Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors.
abstract_unstemmed	Abstract Titanates with the perovskite structure, including ferroelectrics (e.g., $ BaTiO_{3} $) and ferromagnetic ones (e.g., $ YTiO_{3} $), are important functional materials. Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors.
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title_short	Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $
url	https://dx.doi.org/10.1007/s11467-015-0535-4
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up_date	2024-07-04T03:12:06.486Z
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Recent theoretical studies predicted multiferroic states in strained $ EuTiO_{3} $ and titanate superlattices, the former of which has already been experimental confirmed. Here, a first-principles calculation is performed to investigate the structural, magnetic, and electronic properties of Y half-substituted $ LaTiO_{3} $. Our results reveal that the magnetism of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ sensitively depends on its structural details because of the inherent phase competition. The lowest energy state is the ferromagnetic state, resulting in 0.25 $ μ_{B} $/Ti. Furthermore, some configurations of $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ exhibit hybrid improper polarizations, which can be significantly affected by magnetism, resulting in the multiferroic properties. Because of the quenching disorder of substitution, the real $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $ material with random A-site ions may exhibit interesting relaxor behaviors.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">titanate</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">ferrimagnetic</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">ferroelectricity</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Hui-Min</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Weng, Ya-Kui</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Zhang, Yang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Dong, Shuai</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">Frontiers of physics in China</subfield><subfield code="d">Berlin : Heidelberg : Springer, 2006</subfield><subfield code="g">11(2015), 2 vom: 29. 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Possible ferrimagnetism and ferroelectricity of half-substituted rare-earth titanate: A first-principles study on $ Y_{0.5} %$ La_{0.5} %$ TiO_{3} $

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