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    Wyświetlanie 1-5 z 5
    Tytuł:
    First Principles Calculation of ε-Phase of Solid Oxygen
    Autorzy:
    Kamaruddin, K.
    Abedin, A.
    Zabidi, N.
    Yahya, M.
    Taib, M.
    Rosli, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1398703.pdf
    Data publikacji:
    2016-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    74.20.Pq
    74.70.-b
    31.15.E-
    75.50.Xx
    Opis:
    The electronic structures of ε-phase of solid oxygen (O₂)₄ are studied within the framework of density-functional theory. The intriguing molecule has been known to have magnetic properties at room temperature by applying pressure. Nevertheless, until now there was no evidence of band structure studied in the antiferromagnetic behaviour of (O₂)₄. We report a comparison study for spin and non-spin polarization orbital which suggests that this ferromagnetic configuration of (O₂)₄ could not be seen experimentally, and antiferromagnetic configuration of (O₂)₄ was seen at higher pressure of about 10 GPa. The antiferromagnetic state transforms into the superconducting state as the sample temperature decreases. The results can serve as a useful approximation in studying general features of the electronic structure. The (O₂)₄ clusters are reported in the Raman study, having significant absorption at 1516 cm¯¹ below infrared region.
    Źródło:
    Acta Physica Polonica A; 2016, 129, 4; 468-471
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Advantages of the DFT Augmented Symmetry Approach to Simulations of the Chromium-Based Ring Cr₈ within B3LYP Functional
    Autorzy:
    Brzostowski, B.
    Wojciechowski, M.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1030669.pdf
    Data publikacji:
    2018-03
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E
    Opis:
    The DFT estimates of magnetic couplings in molecular nanomagnets are computationally demanding and their values have not achieved the satisfactory accuracy in spite of a lot of effort. We concentrate here on comprehensive tests for predictions of the recently proposed augmented symmetry approach aiming at reducing the computational complexity of the DFT calculations which is particularly important for the Wien2k code. Using the B3LYP functional, we demonstrate the numerical stability of magnetic couplings, magnetic moments and the HOMO-LUMO gaps, changing the fraction of exact exchange α. We reach the significant gain in the computing time without a loss in the accuracy of the final results with respect to those obtained by the standard PBE approach. We conclude that the value α=0.25 leads to best estimation of magnetic couplings for hybrid functionals within Wien2k.
    Źródło:
    Acta Physica Polonica A; 2018, 133, 3; 591-593
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The Study of Magnetic Molecules Containing Cr₉ Chromium-Based Rings within Density Functional Theory
    Autorzy:
    Brzostowski, B.
    Wojciechowski, M.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1032265.pdf
    Data publikacji:
    2017-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    Opis:
    We examine the electronic and magnetic properties of three frustrated Cr₉ molecules with a single bond defect using density functional theory method. Five non-equivalent broken-symmetry spin configurations with S=±3/2 for Cr are considered, the corresponding differences between the total energies are calculated and the exchange interaction parameters J extracted using different scenarios. We find that the couplings for all molecules are antiferrimagnetic. We also estimate the fundamental gaps and in addition, the high occupied molecular orbitals and low occupied molecular orbitals are plotted and discussed.
    Źródło:
    Acta Physica Polonica A; 2017, 131, 4; 961-963
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    DFT Estimation of Exchange Coupling Constant of Cr₈ Molecular Ring using the Hybrid Functional B3LYP
    Autorzy:
    Wojciechowski, M.
    Brzostowski, B.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1386209.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    71.10.-w
    Opis:
    A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr₈F₈(CO₂-C(CH₃)₃)₁₆ is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extracted, taking into account two different (ferro- and antiferromagnetic) spin configurations. The value J=3.1 meV found for the hybrid B3LYP functional improves significantly the one obtained for the PBE functional and gives an evidence for the superiority of the former in simulation of molecular nanomgnets. Moreover, the hybrid functional yields excellent spin density localisation, an enhancement of the HOMO-LUMO gaps and the value 2.81 $μ_B$ of magnetic moment at the chromium centre in good agreement with experiment.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 407-409
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Mapping of the DFT Spin Configuration Energies of Cr8Cd Molecular Ring onto the Energy Structure of Falicov-Kimball Model
    Autorzy:
    Wojciechowski, M.
    Brzostowski, B.
    Lemański, R.
    Kamieniarz, G.
    Powiązania:
    https://bibliotekanauki.pl/articles/1386266.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    75.50.Xx
    71.15.Mb
    73.22.-f
    75.30.Et
    31.15.E-
    71.10.-w
    Opis:
    A comprehensive study of electronic and magnetic properties of a recently synthesized nonametalic chromium-based heteronuclear molecule Cr₈CdF₉(O₂C-C(CH₃)₃)₁₈ is presented, using DFT and Falicov-Kimball (FK) model approach. The magnetic moments are calculated and the spin charge density map is discussed. The exchange coupling parameters between transition metals ions are extracted, taking into account all the nonequivalent spin configurations. It is demonstrated that the energies of the spin configurations can be reproduced by the FK model with a set of parameters consistent with that for the parent Cr8 molecule. For molecular ring considered, the ground state corresponds to the antiferromagnetic configuration and the ferromagnetic configuration yields the highest energy.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 410-412
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-5 z 5

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