First-principles thermodynamic modeling of lanthanum chromate perovskites
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چکیده
منابع مشابه
First-principles thermodynamic modeling of lanthanum chromate perovskites
Tendencies toward local atomic ordering in (A,A′)(B,B′)O3−δ mixed composition perovskites are modeled to explore their influence on thermodynamic, transport, and electronic properties. In particular, dopants and defects within lanthanum chromate perovskites are studied under various simulated redox environments. (La1−x ,Srx)(Cr1−y ,Fey)O3−δ (LSCF) and (La1−x ,Srx)(Cr1−y ,Ruy)O3−δ (LSCR) are mod...
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Paul Erhart,1,* Babak Sadigh,2 André Schleife,3 and Daniel Åberg2,† 1Chalmers University of Technology, Department of Applied Physics, Gothenburg, Sweden 2Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA 3Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA (Receiv...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2012
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.85.014108