Extended Hubbard model with renormalized Wannier wave functions in the correlated state III

Andrzej P. Kądzielawa, Jozef Spałek (), Jan Kurzyk and Wlodzimierz Wójcik

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 6, 1-9

Abstract: We extend our previous approach [J. Kurzyk, W. Wójcik, J. Spalek, Eur. Phys. J. B 66, 385 (2008); J. Spałek, J. Kurzyk, R. Podsiadły, W. Wójcik, Eur. Phys. J. B 74, 63 (2010)] to modeling correlated electronic states and the metal-insulator transition by applying the so-called statistically consistent Gutzwiller approximation (SGA) to carry out self-consistent calculations of the renormalized single-particle Wannier functions in the correlated state. The transition to the Mott-Hubbard insulating state at temperature T = 0 is of weak first order even if antiferromagnetism is disregarded. The magnitude of the introduced self-consistent magnetic correlation field is calculated and shown to lead to a small magnetic moment in the magnetically uniform state. Realistic value of the applied magnetic field has a minor influence on the metallic-state characteristics near the Mott-Hubbard localization threshold. The whole analysis has been carried out for an extended Hubbard model on a simple cubic (SC) lattice and the evolution of physical properties is analyzed as a function of the lattice parameter for the renormalized 1s-type Wannier functions. Quantum critical scaling of the selected physical properties is analyzed as a function of the lattice constant R → R c = 4.1a 0 , where R c is the critical value for metal-insulator transition and a 0 = 0.53 Å is the Bohr radius. A critical pressure for metallization of solid atomic hydrogen is estimated and is ~10 2 GPa. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40127-y

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