Coulomb correlated band structure of one-dimensional SrCuO2
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1998
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The spin-restricted, spin-polarized, and LDA-I-U fully self-consistent linear muffin-tin orbital band structure for the one-leg ladder compound SrCuO2 has been studied. An extremely small band gap solution with negligible magnetic moment on Cu sites is obtained in the framework of the LSDA method. On the other hand, the LDA+U method has produced the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 mu(B). The standard LDA and LSDA SrCuO2 bands around the Fermi level are so similar to the recently discovered spin-Peierls inorganic compound CuGeO3 that one could perhaps expect the appearance of the same type of phase transition in orthorhombic strontium copper oxide SrCuO2. (C) 1998 Elsevier Science Ltd. All rights reserved.
Izvor:
Solid State Communications, 1998, 106, 7, 415-420
DOI: 10.1016/S0038-1098(98)00089-1
ISSN: 0038-1098
WoS: 000073104100004
Scopus: 2-s2.0-0032068812
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VinčaTY - JOUR AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1998 UR - https://vinar.vin.bg.ac.rs/handle/123456789/47 AB - The spin-restricted, spin-polarized, and LDA-I-U fully self-consistent linear muffin-tin orbital band structure for the one-leg ladder compound SrCuO2 has been studied. An extremely small band gap solution with negligible magnetic moment on Cu sites is obtained in the framework of the LSDA method. On the other hand, the LDA+U method has produced the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 mu(B). The standard LDA and LSDA SrCuO2 bands around the Fermi level are so similar to the recently discovered spin-Peierls inorganic compound CuGeO3 that one could perhaps expect the appearance of the same type of phase transition in orthorhombic strontium copper oxide SrCuO2. (C) 1998 Elsevier Science Ltd. All rights reserved. T2 - Solid State Communications T1 - Coulomb correlated band structure of one-dimensional SrCuO2 VL - 106 IS - 7 SP - 415 EP - 420 DO - 10.1016/S0038-1098(98)00089-1 ER -
@article{ author = "Popović, Zoran S. and Vukajlović, Filip R.", year = "1998", abstract = "The spin-restricted, spin-polarized, and LDA-I-U fully self-consistent linear muffin-tin orbital band structure for the one-leg ladder compound SrCuO2 has been studied. An extremely small band gap solution with negligible magnetic moment on Cu sites is obtained in the framework of the LSDA method. On the other hand, the LDA+U method has produced the insulating antiferromagnetic solution with an energy gap of 1.63 eV and a magnetic moment of 0.89 mu(B). The standard LDA and LSDA SrCuO2 bands around the Fermi level are so similar to the recently discovered spin-Peierls inorganic compound CuGeO3 that one could perhaps expect the appearance of the same type of phase transition in orthorhombic strontium copper oxide SrCuO2. (C) 1998 Elsevier Science Ltd. All rights reserved.", journal = "Solid State Communications", title = "Coulomb correlated band structure of one-dimensional SrCuO2", volume = "106", number = "7", pages = "415-420", doi = "10.1016/S0038-1098(98)00089-1" }
Popović, Z. S.,& Vukajlović, F. R.. (1998). Coulomb correlated band structure of one-dimensional SrCuO2. in Solid State Communications, 106(7), 415-420. https://doi.org/10.1016/S0038-1098(98)00089-1
Popović ZS, Vukajlović FR. Coulomb correlated band structure of one-dimensional SrCuO2. in Solid State Communications. 1998;106(7):415-420. doi:10.1016/S0038-1098(98)00089-1 .
Popović, Zoran S., Vukajlović, Filip R., "Coulomb correlated band structure of one-dimensional SrCuO2" in Solid State Communications, 106, no. 7 (1998):415-420, https://doi.org/10.1016/S0038-1098(98)00089-1 . .