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Wyświetlanie 1-3 z 3
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
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 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
    Wyświetlanie 1-3 z 3

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