We investigate the consequences of the stripe formation in the nickelate La-5/3Sr1/3NiO4 for the details of its crystal structure and electronic states. Our data are based on numerical simulations within density functional theory (DFT) and the generalized gradient approximation (GGA). The on-site Coulomb interaction is included in terms of the LDA+U scheme. Structure optimization of preliminary experimental data indicates a strong interaction between the structural and electronic degrees of freedom. In particular, we find a segregation of the diagonal filled stripes induced by a delicate interplay with the magnetic coupling. Beyond the cooperative effect of stripe segregation and spin order, distinct octahedral distortions are essential for the formation of an insulating state. (c) 2009 WILEY-NCH Verlag GmbH & Co. KGaA, Weinheim
机构:
Japan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Wakimoto, S.
Kimura, H.
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Tohoku Univ, Inst Multidisciplinary Res Adv Mat, Sendai, Miyagi 9808577, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Kimura, H.
Ishii, K.
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Japan Atom Energy Agcy, Synchrotron Radiat Res Ctr, Mikazuki, Hyogo 6795148, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Ishii, K.
Ikeuchi, K.
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Japan Atom Energy Agcy, Synchrotron Radiat Res Ctr, Mikazuki, Hyogo 6795148, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Ikeuchi, K.
Adachi, T.
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Tohoku Univ, Dept Appl Phys, Sendai, Miyagi 9808579, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Adachi, T.
Fujita, M.
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Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
Fujita, M.
Kakurai, K.
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Japan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, JapanJapan Atom Energy Agcy, Quantum Beam Sci Directorate, Tokai, Ibaraki 3191195, Japan
机构:
Univ Parma, Dipartimento Fis Sci & Terra, I-43100 Parma, ItalyUniv Durham, Ctr Phys Mat, Durham DH1 3LE, England
Allodi, G.
Bordignon, S.
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Univ Parma, Dipartimento Fis Sci & Terra, I-43100 Parma, ItalyUniv Durham, Ctr Phys Mat, Durham DH1 3LE, England
Bordignon, S.
Mazzani, M.
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Univ Parma, Dipartimento Fis Sci & Terra, I-43100 Parma, ItalyUniv Durham, Ctr Phys Mat, Durham DH1 3LE, England
Mazzani, M.
De Renzi, R.
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Univ Parma, Dipartimento Fis Sci & Terra, I-43100 Parma, ItalyUniv Durham, Ctr Phys Mat, Durham DH1 3LE, England
De Renzi, R.
Freeman, P. G.
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Helmholtz Zentrum Berlin Mat & Energie, DE-14109 Berlin, Germany
Inst Max Von Laue Paul Langevin, F-38042 Grenoble 9, FranceUniv Durham, Ctr Phys Mat, Durham DH1 3LE, England
机构:
Ton Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, VietnamTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Hmok, HLinh
Martinez-Aguilar, E.
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Ton Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Ton Duc Thang Univ, Fac Appl Sci, Ho Chi Minh City, VietnamTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Martinez-Aguilar, E.
Ribas-Arino, J.
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Univ Barcelona, Dept Ciencia Mat & Quim Fis, Marti i Franques 1, E-08028 Barcelona, Spain
Univ Barcelona, IQTCUB, Marti i Franques 1, E-08028 Barcelona, SpainTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Ribas-Arino, J.
Siqueiros Beltrones, J. M.
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Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apdo Postal 14, Ensenada 22860, Baja California, MexicoTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Siqueiros Beltrones, J. M.
Sanchez Llamazares, Jose Luis
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Inst Potosino Invest Cient & Tecnol AC, Camino Presa San Jose 2055,Col Lomas 4a, San Luis Potosi 78216, San Luis Potosi, MexicoTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
Sanchez Llamazares, Jose Luis
Raymond Herrera, O.
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Univ Nacl Autonoma Mexico, Ctr Nanociencias & Nanotecnol, Apdo Postal 14, Ensenada 22860, Baja California, MexicoTon Duc Thang Univ, Adv Inst Mat Sci, Computat Lab Adv Mat & Struct, Ho Chi Minh City, Vietnam
机构:
Tianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R ChinaTianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R China
Feng, Nan
Mi, Wenbo
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Tianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R ChinaTianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R China
Mi, Wenbo
Wang, Xiaocha
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机构:
Tianjin Univ Technol, Sch Elect Informat Engn, Tianjin Key Lab Film Elect & Communicate Devices, Tianjin 300384, Peoples R ChinaTianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R China
Wang, Xiaocha
Cheng, Yingchun
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机构:
Univ Illinois, Dept Mech & Ind Engn, Chicago, IL 60607 USA
KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaTianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R China
Cheng, Yingchun
Schwingenschloegl, Udo
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KAUST, PSE Div, Thuwal 239556900, Saudi ArabiaTianjin Univ, Fac Sci, Tianjin Key Lab Low Dimens Mat Phys & Preparat Te, Tianjin 300072, Peoples R China