Metal-insulator transition in rutile-based VO₂

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M. S. Laad,¹ L. Craco,² and E. Müller-Hartmann²
¹Department of Physics, Loughborough University, Loughborough, Leics LE11 3TU, United Kingdom
²Institut für Theoretische Physik, Universität zu Köln, 77 Zülpicher Straße, 50937 Köln, Germany

Received 13 January 2005; revised 17 November 2005; published 24 May 2006

Wepresent a detailed description for the metal-insulator transition in paramagneticVO₂. Based on recent experimental data we show the importanceof multiorbital electron-electron interactions along with first-principles band structure datafor a consistent description of the metal-insulator transition in thissystem. Using the local-density approximation (LDA)+dynamical mean field (DMFT) multiorbitaliterated-perturbation theory scheme, which merges the LDA with DMFT, weshow that the metal-insulator transition is accompanied by a largespectral weight transfer due to changes in the orbital occupations.Within this scenario we find good agreement with the one-electronspectral function in the metallic phase of VO₂. We alsocompare our results for the total spectral density with otherapproaches which use the quantum Monte Carlo method to solvethe impurity problem of DMFT.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.73.195120
DOI:	10.1103/PhysRevB.73.195120
PACS:	71.30.+h; 71.28.+d; 72.10.-d 71.30.+h Metal–insulator transitions and other electronic transitions 71.28.+d Narrow-band systems; intermediate-valence solids 72.10.-d Theory of electronic transport; scattering mechanisms YEAR: 2006
KEYWORDS:	metal-insulator transition, vanadium compounds, paramagnetic materials, ab initio calculations, band structure, density functional theory, perturbation theory, Monte Carlo methods

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M. Imada, Atsushi Fujimori, and Y. Tokura, Rev. Mod. Phys. 70, 1039 (1998).
A. Georges, G. Kotliar, W. Krauth, and M. J. Rozenberg, Rev. Mod. Phys. 68, 13 (1996), and references therein.
J. H. Park, L. H. Tjeng, A. Tanaka, J. W. Allen, C. T. Chen, P. Metcalf, J. M. Honig, F. M. F. de Groot, and G. A. Sawatzky, Phys. Rev. B 61, 11 506 (2000).
C. Castellani, C. R. Natoli, and J. Ranninger, Phys. Rev. B 18, 4945 (1978);

Phys. Rev. B18, 4967 (1978)

Phys. Rev. B18, 5001 (1978)

K. Held, G. Keller, V. Eyert, D. Vollhardt, and V. I. Anisimov, Phys. Rev. Lett. 86, 5345 (2001).
M. S. Laad, L. Craco, and E. Muller-Hartmann, Phys. Rev. Lett. 91, 156402 (2003).
M. Marezio, D. B. McWhan, J. P. Remeika, and P. D. Dernier, Phys. Rev. B 5, 2541 (1972).
A. Zylbersztejn and N. F. Mott, Phys. Rev. B 11, 4383 (1975).
R. M. Wentzcovitch, W. W. Schulz, and P. B. Allen, Phys. Rev. Lett. 72, 3389 (1994).
D. Paquet and P. Leroux-Hugon, Phys. Rev. B 22, 5284 (1980).
E. Caruthers, L. Kleinman, and H. I. Zhang, Phys. Rev. B 7, 3753 (1973).
E. Goering, M. Schramme, O. Müller, R. Barth, H. Paulin, M. Klemm, M. L. denBoer, and S. Horn, Phys. Rev. B 55, 4225 (1997).
P. B. Allen, R. M. Wentzcovitch, W. W. Schulz, and P. C. Canfield, Phys. Rev. B 48, 4359 (1993).
H. Nakatsugawa and E. Iguchi, Phys. Rev. B 55, 2157 (1997).
M. W. Haverkort, Z. Hu, A. Tanaka, W. Reichelt, S. V. Streltsov, M. A. Korotin, V. I. Anisimov, H. H. Hsieh, H.-J. Lin, C. T. Chen, D. I. Khomskii, and L. H. Tjeng, Phys. Rev. Lett. 95, 196404 (2005).
J. M. Luttinger and J. C. Ward, Phys. Rev. 118, 1417 (1960).
P. Pou, R. Pérez, F. Flores, A. Levy Yeyati, A. Martin-Rodero, J. M. Blanco, F. J. García-Vidal, and J. Ortega, Phys. Rev. B 62, 4309 (2000);

Phys. Rev. Lett. 83, 600 (1999)

L. Craco, M. S. Laad, and E. Müller-Hartmann, Phys. Rev. Lett. 90, 237203 (2003).
L. Craco, M. S. Laad, and E. Müller-Hartmann, Phys. Rev. B 68, 233310 (2003);
Y. Kakehashi and P. Fulde, Phys. Rev. B 69, 045101 (2004);

Phys. Rev. B 62, 5657 (2000)

M. Potthoff, T. Wegner, and W. Nolting, Phys. Rev. B 55, 16 132 (1997).
T. I. Ivanov, Phys. Rev. B 62, 12 577 (2000);
K. Okazaki, S. Sugai, Y. Muraoka, and Z. Hiroi, Phys. Rev. B 73, 165116 (2006).
S. Biermann, A. Poteryaev, A. I. Lichtenstein, and A. Georges, Phys. Rev. Lett. 94, 026404 (2005).
A. Liebsch, H. Ishida, and G. Bihlmayer, Phys. Rev. B 71, 085109 (2005).
K. Okazaki, H. Wadati, A. Fujimori, M. Onoda, Y. Muraoka, and Z. Hiroi, Phys. Rev. B 69, 165104 (2004).
M. Abbate, F. M. F. de Groot, J. C. Fuggle, Y. J. Ma, C. T. Chen, F. Sette, A. Fujimori, Y. Ueda, and K. Kosuge, Phys. Rev. B 43, 7263 (1991).