The importance of the on-site electron?electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5
作者： H Wang , U Schwingenschlögl
DOI: 10.1088/0953-8984/22/41/416002
关键词: Ground state 、 Spin (physics) 、 Coulomb 、 Electron 、 Zigzag 、 Electronic structure 、 Chemistry 、 Ferromagnetism 、 Antiferromagnetism 、 Condensed matter physics
摘要: We present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that is characterized by itinerant V 3d electrons at high temperature localized low temperature. Consequently, it to be expected correlations play important role magnetic transition from ferromagnetic antiferromagnetic exchange around 120?K. In this context, we study properties a set possible spin configurations. Our show interaction in fact changes ground state antiferromagnetic.
harvard.edu
sci-hub.se 参考文章(22)
Yogesh Singh, R. W. McCallum, D. C. Johnston, Magnetic and thermal properties of theS=12zig-zag spin-chain compoundIn2VO5 Physical Review B. ,vol. 76, pp. 174402- ,(2007) , 10.1103/PHYSREVB.76.174402
U Schwingenschlögl, V Eyert, U Eckern, From VO2 to V2O3: The metal-insulator transition of the Magnéli phase V6O11 EPL. ,vol. 61, pp. 361- 367 ,(2003) , 10.1209/EPL/I2003-00182-9
Vladimir I. Anisimov, Jan Zaanen, Ole K. Andersen, Band theory and Mott insulators: Hubbard U instead of Stoner I. Physical Review B. ,vol. 44, pp. 943- 954 ,(1991) , 10.1103/PHYSREVB.44.943
Udo Schwingenschlögl, Raymond Frésard, Volker Eyert, Substrate effects on V2O3 thin films Surface Science. ,vol. 603, ,(2009) , 10.1016/J.SUSC.2008.11.033
V. I. Anisimov, I. V. Solovyev, M. A. Korotin, M. T. Czyżyk, G. A. Sawatzky, Density-functional theory and NiO photoemission spectra Physical Review B. ,vol. 48, pp. 16929- 16934 ,(1993) , 10.1103/PHYSREVB.48.16929
V Eyert, U Schwingenschlögl, U Eckern, Covalent bonding and hybridization effects in the corundum-type transition-metal oxides V2O3 and Ti2O3 EPL. ,vol. 70, pp. 782- 788 ,(2005) , 10.1209/EPL/I2005-10050-2
U. Schwingenschlögl, Electronic structure of the zigzag spin-chain compound In 2 V O 5 Physical Review B. ,vol. 75, pp. 212408- ,(2007) , 10.1103/PHYSREVB.75.212408
U Schwingenschlögl, R Frésard, V Eyert, Influence of the vacuum interface on the charge distribution in V2O3 thin films New Journal of Physics. ,vol. 11, pp. 093034- ,(2009) , 10.1088/1367-2630/11/9/093034
M. T. Czyżyk, G. A. Sawatzky, Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3 Physical Review B. ,vol. 49, pp. 14211- 14228 ,(1994) , 10.1103/PHYSREVB.49.14211
A. Möller, T. Taetz, N. Hollmann, J. A. Mydosh, V. Kataev, M. Yehia, E. Vavilova, B. Büchner, Insulator to semiconductor transition and magnetic properties of the one-dimensional S=(1/2) system In{sub 2}VO{sub 5} Physical Review B. ,vol. 76, pp. 134411- ,(2007) , 10.1103/PHYSREVB.76.134411