Electronic band structure and photoemission states of La sub(0.67)Pb sub(0.33)Mn sub(1-x)Fe sub(x)O sub(3)

• Published in: Radiation physics and chemistry (Oxford, England : 1993) Vol. 93; pp. 37 - 39
• Main Authors: Tokarz, W, Kowalik, M, Zalecki, R, Kolodziejczyk, A
• Format: Journal Article
• Language: English
• Published: 01-12-2013
• Subjects: Crystal structure; Density of states; Electronics; Iron; Manganese; Mathematical analysis; Perovskites; Photoemission
• ISSN: 0969-806X
• DOI: 10.1016/j.radphyschem.2012.12.004

The calculation was carried out in manganese perovskite La sub(0.67)Pb sub(0.33)Mn sub(1-x)Fe sub(x)O sub(3) for x =0, 0.083 (1/12) and 0.33 based on the first-principles Density Functional Theory with general gradient approximation GGA+U using WIEN2k package. The P3[macr]c1 crystal structure was taken from the X-ray diffraction data for the perovskite. The original unit cell was multiplied twice for x=0.083 in all direction and twice in c for x=0 and x=0.33 in order to place proper amount of Fe. Final crystal structure with 120 atoms was used for calculation x=0.083. For Mn and Fe d electrons the exact exchange energy was utilized. As a results half-metallic density of state was obtained with top of valance band for spin down 1.5 eV below E sub(F) and spin up filled up to Fermi level by d electrons of Mn, Fe and oxygen p electrons. Comparison of total DOS with ultraviolet photoemission spectra shows similar features up to -10 eV and especially the decrease in DOS from -2 eV to E sub(F).