Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5
Апстракт
The paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 has been calculated. A very small band-gap solution and magnetic moments on both vanadium-type atoms are obtained in the framework of local-spin-density functional approximation. The new rotationally invariant LDA + U approach has produced the insulating antiferromagnetic solution with an energy gap of 2.7 eV and a magnetic moment of 0.97 mu(beta) only on one type of vanadium atoms. These results are in agreement with experiments to a quite satisfactory degree.
Извор:
Physical Review B: Condensed Matter and Materials Physics, 1999, 59, 8, 5333-5340
DOI: 10.1103/PhysRevB.59.5333
ISSN: 1098-0121; 1550-235X
WoS: 000078959900018
Scopus: 2-s2.0-0000801309
Колекције
Институција/група
VinčaTY - JOUR AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 1999 UR - https://vinar.vin.bg.ac.rs/handle/123456789/2229 AB - The paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 has been calculated. A very small band-gap solution and magnetic moments on both vanadium-type atoms are obtained in the framework of local-spin-density functional approximation. The new rotationally invariant LDA + U approach has produced the insulating antiferromagnetic solution with an energy gap of 2.7 eV and a magnetic moment of 0.97 mu(beta) only on one type of vanadium atoms. These results are in agreement with experiments to a quite satisfactory degree. T2 - Physical Review B: Condensed Matter and Materials Physics T1 - Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5 VL - 59 IS - 8 SP - 5333 EP - 5340 DO - 10.1103/PhysRevB.59.5333 ER -
@article{ author = "Popović, Zoran S. and Vukajlović, Filip R.", year = "1999", abstract = "The paramagnetic, spin-polarized, and local-density approximation LDA + U rotationally invariant, fully self-consistent linear muffin-tin orbital band structure for the second inorganic spin-Peierls vanadate alpha-NaV2O5 has been calculated. A very small band-gap solution and magnetic moments on both vanadium-type atoms are obtained in the framework of local-spin-density functional approximation. The new rotationally invariant LDA + U approach has produced the insulating antiferromagnetic solution with an energy gap of 2.7 eV and a magnetic moment of 0.97 mu(beta) only on one type of vanadium atoms. These results are in agreement with experiments to a quite satisfactory degree.", journal = "Physical Review B: Condensed Matter and Materials Physics", title = "Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5", volume = "59", number = "8", pages = "5333-5340", doi = "10.1103/PhysRevB.59.5333" }
Popović, Z. S.,& Vukajlović, F. R.. (1999). Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5. in Physical Review B: Condensed Matter and Materials Physics, 59(8), 5333-5340. https://doi.org/10.1103/PhysRevB.59.5333
Popović ZS, Vukajlović FR. Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5. in Physical Review B: Condensed Matter and Materials Physics. 1999;59(8):5333-5340. doi:10.1103/PhysRevB.59.5333 .
Popović, Zoran S., Vukajlović, Filip R., "Coulomb-correlated band structure of one-dimensional spin-Peierls alpha -NaV2O5" in Physical Review B: Condensed Matter and Materials Physics, 59, no. 8 (1999):5333-5340, https://doi.org/10.1103/PhysRevB.59.5333 . .