FP-LAPW study of anhydrous cadmium and silver oxalates: Electronic structure and electron density topology

Koleyski A.

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FP-LAPW study of anhydrous cadmium and silver oxalates: Electronic structure and electron density topology

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Results of theoretical studies of electronic structure (full potential linearized augmented plane Wave method within DFT formalism as implemented in Wien2k package), electron density topology and bonding (Bader's quantum theory of atoms in molecules topological analysis of total electron density obtained from FP-LAPW calculations) in anhydrous cadmium and silver oxalates are presented. Detailed analysis of calculated band structures, densities of states (total and projected ones) and bond critical points shows that despite the differences of crystal structure both these compounds reveal important similarities and suggests that one can expect that they should exhibit very similar properties and behavior during e.g. thermal decomposition process (which is in agreement with experiments).

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来源
《Physica, B. Condensed Matter》 |2010年第17期|3650-3657|共8页
作者
Koleyski A.;
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作者单位

AGH University of Science and Technology, Faculty of Materials Science and Ceramics, Al. Mickiewicza 30, 30-059 Krakw, Poland;

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原文格式 PDF
正文语种英语
中图分类物理学;
关键词
Chemical bonding; Electron density topology; Electronic structure; FP-LAPW calculations;

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FP-LAPW study of anhydrous cadmium and silver oxalates: Electronic structure and electron density topology

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