Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

6533b83afe1ef96bd12a7a12

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Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

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B3LYP Band gap ABO3 perovskites Population 02 engineering and technology 01 natural sciences lcsh:Chemistry Crystal Ab initio quantum chemistry methods Computational chemistry 0103 physical sciences :NATURAL SCIENCES:Physics [Research Subject Categories]Surface layer 010306 general physics education Perovskite (structure)(0 0 1) surfaces education.field_of_study Condensed matter physics Chemistry Relaxation (NMR)General Chemistry 021001 nanoscience & nanotechnology B3PW lcsh:QD1-999 Chemical bond Ab initio calculations 0210 nano-technology

description

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

year	journal	country	edition	language
2018-05-01	Journal of Saudi Chemical Society

https://doi.org/10.1016/j.jscs.2017.05.011

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