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    Wyświetlanie 1-4 z 4
    Tytuł:
    Electronic Band Structure and Photoemission States of $Bi_{1.96}Mg_{0.04}Se_3$
    Autorzy:
    Tokarz, W.
    Zalecki, R.
    Kowalik, M.
    Kołodziejczyk, A.
    Kozłowski, A.
    Miotkowski, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/1374118.pdf
    Data publikacji:
    2014-10
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.55.Ak
    72.80.Ga
    75.47.Lx
    79.60.-i
    Opis:
    We present theoretical band structure calculations and ultraviolet electron photoemission spectroscopy of a topological insulator $Bi_{1.96}Mg_{0.04}Se_3$. Our calculations were based on the first-principles density functional theory with general gradient approximation using Wien2k package with the spin-orbit interaction included by a second-variation method. The R3̅m crystal structure was optimized. In consequence, 4% decrease of volume and 3% decrease of ratio c/a was obtained. This modified structure was multiplied three times in a and b direction in order to place proper amount of Mg. Final crystal structure P3m1 with 135 atoms was used for the calculations. As a result metallic band structure was obtained with conduction band extended from -5.6 eV up to 0.16 eV. It composes mostly from Se p states. Comparison of total DOS with ultraviolet photoemission spectrum shows similar features.
    Źródło:
    Acta Physica Polonica A; 2014, 126, 4a; A-127-A-129
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Band Structure and Photoemission States of $La_{2//3}Pb_{1//3}MnO_3$
    Autorzy:
    Tokarz, W.
    Kowalik, M.
    Zalecki, R.
    Kołodziejczyk, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1427488.pdf
    Data publikacji:
    2012-05
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.55.Ak
    72.80.Ga
    75.47.Lx
    79.60.-i
    Opis:
    We present the theoretical study of electronic and magnetic properties in a manganese perovskite $La_{2//3}Pb_{1//3}MnO_3$. The calculations were carried out in frame of the first-principles density functional theory with the general gradient approximation using the WIEN 2K package. The P3c1 crystal structure was taken from the detailed X-ray diffraction data for the perovskite. The exact exchange energy was utilized for Mn d electrons. Density of states was determined by the modified tetrahedron method. As a result we get a valence band for the spin up and down density of states with the gap for the latter of 1.85 eV. We noticed that conduction band is mainly dominated by d spin up manganese electrons and $Mn (d_{xz}, d_{yz})$ states have twice larger contribution than $(d_{x^2 - y^2}, d_{xy})$. We attribute this to $Mn-O_6$ octahedral tilting. From the same reason $d_{3z^2 - r^2}$ state has no contribution to the density of states at the Fermi energy $(E_{F})$. Comparison of total density of states with the ultraviolet photoemission spectroscopy measurements shows similar features especially as far as the lead spectral intensity from the 6s electrons at about - 10 eV is concerned. The calculated total magnetic moment per formula unit is 3.66 $μ_{B}$, the measured one 3.48 $μ_{B}$/f.u.
    Źródło:
    Acta Physica Polonica A; 2012, 121, 5-6; 1151-1153
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Band Structure of $La_{2//3}Pb_{1//3}Mn_{2//3}Fe_{1//3}O_3$
    Autorzy:
    Tokarz, W.
    Kowalik, M.
    Kołodziejczyk, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1431533.pdf
    Data publikacji:
    2012-04
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.55.Ak
    72.80.Ga
    75.47.lx
    79.60.-i
    Opis:
    We present theoretical studies of electric and magnetic properties in manganese perovskite $La_{2//3}Pb_{1//3}Mn_{2//3}Fe_{1//3}O_3$. The calculations were carried out by means of the first-principles density functional theory (DFT) with general gradient approximation GGA+U using Wien2K package. The P-3c1 crystal structure was chosen from the detailed X-ray diffraction data for the perovskite. For Mn and Fe d electrons exact exchange energy was utilized. Different orientation of magnetic moments on Mn and Fe atoms was considered. The computed density of states display band gap for both spin orientations in accord with our previous work, indicating that this compound should show an insulating ground state
    Źródło:
    Acta Physica Polonica A; 2012, 121, 4; 876-878
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Electronic Band Structures of $La_{2/3}Pb_{1/3}Mn_{2/3}(Fe,Co,Ni)_{1/3}O_{3}$
    Autorzy:
    Kowalik, M.
    Tokarz, W.
    Kołodziejczyk, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1385092.pdf
    Data publikacji:
    2015-02
    Wydawca:
    Polska Akademia Nauk. Instytut Fizyki PAN
    Tematy:
    71.20.-b
    71.55.Ak
    72.80.Ga
    75.47.Lx
    79.60.-i
    Opis:
    We present calculations of the electronic band structures of $La_{2/3}Pb_{1/3}Mn_{2/3}(Fe,Co,Ni)_{1/3}O_{3}$ colossal magneto-resistance manganites. The calculations are based on first-principles density functional theory with general gradient approximation GGA+U using WIEN2k package. The calculations show that electronic structures of these compounds consist mainly of Mn 3d, O 2p, and (Fe,Co,Ni) 3d states, which are hybridized over whole valence bands. Substitution Mn ion by Fe, Co, or Ni ions reduces the Mn and O contributions to the valence bands and weakens the double exchange interaction. The results are in good agreement with available experimental data.
    Źródło:
    Acta Physica Polonica A; 2015, 127, 2; 251-253
    0587-4246
    1898-794X
    Pojawia się w:
    Acta Physica Polonica A
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-4 z 4

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