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STRUCTURAL AND ELECTRONIC PROPERTIES STUDY FOR (P4(2)/MNM) PHASE OF MnO2

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Author(s): Wilmer Y. Córdoba | Willian O. Sosa | José C. Otálora | Maria A. Puerto | Gabriel A. Fonseca | Jairo A. Rodríguez

Journal: Avances en Ciencias e Ingeniería
ISSN 0718-8706

Volume: 3;
Issue: 4;
Start page: 125;
Date: 2012;
Original page

Keywords: DFT calculation | FP-LAPW method | MnO2 | electronic properties

ABSTRACT
We report first principles calculations of the electronic properties of MnO2, which has magnetic qualities because of its electrics configuration, and therefore it has different applications to technologic and industrialist levels. The structure and electronic properties in its phase P4(2)/mnm was calculated, phase using the formality of Functional Density Theory (DFT) with LDA + U approach for treating strong correlation effects and the method plane of increased and lineated waves (FP-LAPW) which is used in the software Wien2k. The structural parameters are: continual net ), the cohesion energy . Besides, it was developed a detailed study on the electronic properties of the density calculus of state conductive features for finding that this material possesses different spin indicating that the material behaves as type Hall Metall.
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