کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5150617 | 1498244 | 2017 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Modelling the electronic structure of orthorhombic LaMnO3
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Modelling the electronic structure of orthorhombic LaMnO3 Modelling the electronic structure of orthorhombic LaMnO3](/preview/png/5150617.png)
چکیده انگلیسی
LaMnO3-based perovskites have been widely studied as the oxygen electrode for high temperature solid oxide fuel cells, and may be optimised for use at lower temperatures by introduction of dopants at the La and Mn sites. In order to examine defective LaMnO3, a good model of the parent compound is required. The performance of a range of functionals is assessed for modelling the bulk physical and electronic properties of the distorted perovskite LaMnO3. The effect of correcting for the self-interaction error is examined, by inclusion of a +U correction, or by use of a hybrid functional. The PBEsol functional, with a +U correction applied to Mn 3d and O 2p states is found to give a good description of both the structural and electronic properties of LaMnO3.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 299, January 2017, Pages 13-17
Journal: Solid State Ionics - Volume 299, January 2017, Pages 13-17
نویسندگان
Ailbhe L. Gavin, Graeme W. Watson,