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Abstract:

We study the electronic properties of GaV4S8 (GVS) and GaTa4Se8 (GTS), two distant members within the large family of chalcogenides AM4X8, with A={Ga, Ge}, M={V, Nb, Ta, Mo} and X={S, Se}. While all these compounds are Mott insulators, their ground states show many types of magnetic order, with GVS being ferromagnetic and GTS non-magnetic. Based on their band structures, calculated with density functional theory methods, we compute an effective tight-binding Hamiltonian in a localised Wannier basis set, for each of the two compounds. The localised orbitals provide a very accurate representation of the band structure, with hopping amplitudes that rapidly decrease with distance. We estimate the superexchange interactions and show that the Coulomb repulsion with Hund's coupling may account the for the different ground states observed in GVS and GTS. Our localised Wannier basis provides a starting point for realistic dynamical mean-field theory studies of strong-correlation effects in this family compounds. © Copyright EPLA, 2012.

Registro:

Documento: Artículo
Título:Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8
Autor:Camjayi, A.; Weht, R.; Rozenberg, M.J.
Filiación:Departamento de Física, FCEyN, Universidad de Buenos Aires, 1428 Buenos Aires, Argentina
IFIBA, CONICET, Ciudad Universitaria - Pab. 1, 1428 Buenos Aires, Argentina
Gerencia de Investigación y Aplicaciones, Comisión Nacional de Energía Atómica (CNEA), Av.General Paz y Constituyentes, 1650 San Martín, Argentina
Instituto Sábato, Universidad Nacional de San Martín-CNEA, 1650 San Martín, Argentina
Laboratoire de Physique des Solides, CNRS-UMR8502, Université de Paris-Sud, Orsay 91405, France
Año:2012
Volumen:100
Número:5
DOI: http://dx.doi.org/10.1209/0295-5075/100/57004
Título revista:EPL
Título revista abreviado:EPL
ISSN:02955075
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02955075_v100_n5_p_Camjayi

Referencias:

  • Abd-Elmeguid, M.M., Ni, B., Khomskii, D.I., Pocha, R., Johrendt, D., Wang, X., Syassen, K., (2004) Phys. Rev. Lett., 93 (12). , 10.1103/PhysRevLett.93.126403 0031-9007 126403
  • Vaju, C., Cario, L., Corraze, B., Janod, E., Dubost, V., Cren, T., Roditchev, D., Chauvet, O., (2008) Adv. Mater., 20 (14), p. 2760. , 10.1002/adma.200702967 0935-9648
  • Inoue, I.H., Rozenberg, M.J., (2008) Adv. Funct. Mater., 18 (16), p. 2289. , 10.1002/adfm.200800558 1616-301X
  • Barz, H., (1973) Mater. Res. Bull., 8 (8), p. 983. , 10.1016/0025-5408(73)90083-4 0025-5408
  • Perrin, C., Chevrel, R., Sergent, M.C., (1975) R. Acad. Sci. Ser. C, 280, p. 949
  • Pocha, R., Johrendt, D., Pöttgen, R., (2000) Chem. Mater., 12 (10), p. 2882. , 10.1021/cm001099b 0897-4756
  • Johrendt, D.Z., (1998) Anorg. Allg. Chem., 624 (6), p. 952. , 10.1002/(SICI)1521-3749(199806)624:6 <952::AID-ZAAC952>3.0.CO;2-L 0044-2313
  • Georges, A., Kotliar, G., Krauth, W., Rozenberg, M.J., (1996) Rev. Mod. Phys., 68 (1), p. 13. , 10.1103/RevModPhys.68.13 0034-6861
  • Pocha, R., Johrendt, D., Ni, B., Abd-Elmeguid, M.M., Crystal structures, electronic properties, and pressure-induced superconductivity of the tetrahedral cluster compounds GaNb4S 8, GaNb4Se8, and GaTa4Se8 (2005) Journal of the American Chemical Society, 127 (24), pp. 8732-8740. , DOI 10.1021/ja050243x
  • Müller, H., Kockelmann, W., Johrendt, D., (2006) Chem. Mater., 18 (8), p. 2174. , 10.1021/cm052809m 0897-4756
  • Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I., (1997) J. Phys.: Condens. Matter, 9 (4), p. 767. , 10.1088/0953-8984/9/4/002 0953-8984
  • Hohenberg, P., Kohn, W., (1964) Phys. Rev. B, 136 (3 B), p. 864. , 10.1103/PhysRev.136.B864 0031-899X
  • Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J., (2001) An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
  • Singh, D.J., Nordstrom, L., (2006) Planewaves, Pseudopotentials and the LAPW Method
  • Perdew, J.P., Wang, Y., (1992) Phys. Rev. B, 45 (23), p. 13244. , 10.1103/PhysRevB.45.13244 0163-1829
  • Marzari, N., Vanderbilt, D., (1997) Phys. Rev. B, 56 (20), p. 12847. , 10.1103/PhysRevB.56.12847 0163-1829
  • Marzari, N., Mostofi, A.A., Yates, J.R., Souza, I., Vanderbilt, D., (2012) Rev. Mod. Phys., 84 (4), p. 1419. , 10.1103/RevModPhys.84.1419 0034-6861
  • Mostofi, A.A., Yates, J.R., Lee, Y.-S., Souza, I., Vanderbilt, D., Marzari, N., (2008) Comput. Phys. Commun., 178 (9), p. 685. , 10.1016/j.cpc.2007.11.016 0010-4655
  • Kunes, J., Arita, R., Wissgott, P., Toschi, A., Ikeda, H., Held, K., (2010) Comput. Phys. Commun., 181 (11), p. 1888. , 10.1016/j.cpc.2010.08.005 0010-4655
  • Pavarini, E., Biermann, S., Poteryaev, A., Lichtenstein, A.I., Georges, A., Andersen, O.K., (2004) Phys. Rev. Lett., 92 (17). , 10.1103/PhysRevLett.92.176403 0031-9007 176403
  • Vinh, T., ; Õno, Y., Potthoff, M., Bulla, R., (2003) Phys. Rev. B, 67 (3). , 10.1103/PhysRevB.67.035119 0163-1829 035119
  • Yadav, C.S., Nigam, A.K., Rastogi, A.K., Thermodynamic properties of ferromagnetic Mott-insulator GaV 4S8 (2008) Physica B: Condensed Matter, 403 (5-9), pp. 1474-1475. , DOI 10.1016/j.physb.2007.10.172, PII S0921452607011921

Citas:

---------- APA ----------
Camjayi, A., Weht, R. & Rozenberg, M.J. (2012) . Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8. EPL, 100(5).
http://dx.doi.org/10.1209/0295-5075/100/57004
---------- CHICAGO ----------
Camjayi, A., Weht, R., Rozenberg, M.J. "Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8" . EPL 100, no. 5 (2012).
http://dx.doi.org/10.1209/0295-5075/100/57004
---------- MLA ----------
Camjayi, A., Weht, R., Rozenberg, M.J. "Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8" . EPL, vol. 100, no. 5, 2012.
http://dx.doi.org/10.1209/0295-5075/100/57004
---------- VANCOUVER ----------
Camjayi, A., Weht, R., Rozenberg, M.J. Localised Wannier orbital basis for the Mott insulators GaV 4S8 and GaTa4Se8. EPL. 2012;100(5).
http://dx.doi.org/10.1209/0295-5075/100/57004