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

Statistically consistent Gutzwiller approximation and the metallization of atomic solid hydrogen

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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 ~102 GPa.

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Authors and Affiliations

  1. Marian Smoluchowski Institute of Physics, Jagiellonian University, ul. Reymonta 4, 30-059, Kraków, Poland

    Andrzej P. Kądzielawa & Jozef Spałek

  2. Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, ul. Reymonta 19, 30-059, Kraków, Poland

    Jozef Spałek

  3. Institute of Physics, Kraków University of Technology, Podchorążych 1, 30-084, Kraków, Poland

    Jan Kurzyk & Wlodzimierz Wójcik

Authors
  1. Andrzej P. Kądzielawa
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  2. Jozef Spałek
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  3. Jan Kurzyk
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  4. Wlodzimierz Wójcik
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Correspondence to Jozef Spałek.

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Kądzielawa, A., Spałek, J., Kurzyk, J. et al. Extended Hubbard model with renormalized Wannier wave functions in the correlated state III. Eur. Phys. J. B 86, 252 (2013). https://doi.org/10.1140/epjb/e2013-40127-y

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  • DOI: https://doi.org/10.1140/epjb/e2013-40127-y

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