- 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