Electronic and magnetic structure of bulk cobalt: the alpha, beta, and epsilon-phases from density functional theory calculations

The Journal of Chemical Physics
Víctor Antonio de la Peña O'SheaFrancesc Illas

Abstract

The geometric, electronic and magnetic properties of the three metallic cobalt phases: hcp(alpha), fcc(beta), and epsilon(epsilon) have been theoretically studied using periodic density functional calculations with generalized gradient approximation (GGA) and plane wave basis set. These results have been compared with those obtained with GGA+U approach which have shown a noticeable improvement with regard to experimental data. For instance, the cohesive energy values predicted by GGA are overestimated by approximately 25%, whereas GGA+U underestimate them by 14%-17%. On the other hand, magnetic moment values are underestimated in GGA while are overestimated for GGA+U approach by almost the same amount. Besides, the introduction of U parameter gives rise to an electronic redistribution in the d-band structure, which leads to variations in the magnetic properties. Moreover, a higher attention has been paid in the study of the electronic and magnetic properties of the epsilon-phase that has not described previously. These studies show that this phase possesses special properties that could lead to an unusual behavior in magnetic or catalytic applications.

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Citations

Jun 30, 2016·Chemical Reviews·Liheng WuShouheng Sun
Jul 8, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Rebecca O FullerRobert C Woodward
Dec 1, 2017·Physical Chemistry Chemical Physics : PCCP·Wusong LiuZhimei Sun
Mar 5, 2011·Dalton Transactions : an International Journal of Inorganic Chemistry·Yong LiWenjie Shen
Jan 17, 2014·Physical Chemistry Chemical Physics : PCCP·Zhijie YangMarie-Paule Pileni
Apr 17, 2018·Advanced Materials·Hongfei ChengHua Zhang
Jun 26, 2014·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Jianhui YangMarie-Paule Pileni
Mar 5, 2013·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Matthieu J Verstraete
Aug 21, 2014·Inorganic Chemistry·Nan YanQianwang Chen

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Software Mentioned

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