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標題:Electronic Structure of Nd1-xYxMnO3 from Mn K edge Absorption Spectroscopy and DFT Methods
學年102
學期2
出版(發表)日期2014/03/01
作品名稱Electronic Structure of Nd1-xYxMnO3 from Mn K edge Absorption Spectroscopy and DFT Methods
作品名稱(其他語言)
著者Padmanabhan Balasubramanian; Ruchika Yadav; Harikrishnan S. Nair; H. M. Tsai; Y. Joly; J. F. Lee; Suja Elizabeth; B. R. Sekhar; C. W. Pao; W. F. Pong
單位
出版者
著錄名稱、卷期、頁數Solid State Communications 181, pp.50–53
摘要The electronic structure of Nd1−xYxMnO3 (x=0–0.5) is studied using x-ray absorption near-edge structure (XANES) spectroscopy at the Mn K-edge along with the DFT-based LSDA+U and real space cluster calculations. The main edge of the spectra does not show any variation with doping. The pre-edge shows two distinct features which appear well-separated with doping. The intensity of the pre-edge decreases with doping. The theoretical XANES were calculated using real space multiple scattering methods which reproduces the entire experimental spectra at the main edge as well as the pre-edge. Density functional theory calculations are used to obtain the Mn 4p, Mn 3d and O 2p density of states. For x=0, the site-projected density of states at 1.7 eV above Fermi energy shows a singular peak of unoccupied eg (spin-up) states which is hybridized Mn 4p and O 2p states. For x=0.5, this feature develops at a higher energy and is highly delocalized and overlaps with the 3d spin-down states which changes the pre-edge intensity. The Mn 4p DOS for both compositions, show considerable difference between the individual px, py and pz states. For x=0.5, there is a considerable change in the 4p orbital polarization suggesting changes in the Jahn–Teller effect with doping.
關鍵字A. Strongly correlated systems;D. Density of states;E. X-ray absorption
語言英文
ISSN1879-2766
期刊性質國外
收錄於SCI;
產學合作國內;國外;
通訊作者Padmanabhan Balasubramanian
審稿制度
國別英國
公開徵稿
出版型式,電子版,紙本
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