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Thermal stability of mullite RMn2O5 (R = Bi, Y, Pr, Sm or Gd): combined density functional theory and experimental study

Authors
Li, ChenzheThampy, SampreethaZheng, YongpingKweun, Joshua M.Ren, YixinChan, Julia Y.Kim, HanchulCho, MaenghyoKim, Yoon YoungHsu, Julia W. P.Cho, Kyeongjae
Issue Date
Feb-2016
Publisher
IOP PUBLISHING LTD
Keywords
phase transition; rare earth oxides; thermal stability; first principles simulation
Citation
JOURNAL OF PHYSICS-CONDENSED MATTER, v.28, no.12
Journal Title
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume
28
Number
12
URI
https://scholarworks.sookmyung.ac.kr/handle/2020.sw.sookmyung/9909
DOI
10.1088/0953-8984/28/12/125602
ISSN
0953-8984
Abstract
Understanding and effectively predicting the thermal stability of ternary transition metal oxides with heavy elements using first principle simulations are vital for understanding performance of advanced materials. In this work, we have investigated the thermal stability of mullite RMn2O5 (R = Bi, Pr, Sm, or Gd) structures by constructing temperature phase diagrams using an efficient mixed generalized gradient approximation (GGA) and the GGA + U method. Simulation predicted stability regions without corrections on heavy elements show a 4-200 K underestimation compared to our experimental results. We have found the number of d/f electrons in the heavy elements shows a linear relationship with the prediction deviation. Further correction on the strongly correlated electrons in heavy elements could significantly reduce the prediction deviations. Our corrected simulation results demonstrate that further correction of R-site elements in RMn2O5 could effectively reduce the underestimation of the density functional theory-predicted decomposition temperature to within 30 K. Therefore, it could produce an accurate thermal stability prediction for complex ternary transition metal oxide compounds with heavy elements.
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