First-principles calculations of electronic structure of rhodochrosite with impurity

• Autorzy: He Guichun , Li Kun , Li Kun , Guo Tengbo , Li Shaoping , Huang Chaojun , Zeng Qinghua

Identyfikatory

DOI

10.5277/ppmp19097

• Języki publikacji: EN

Abstrakty

EN

The electronic structure of rhodochrosite containing impurity defects is studied by using the first principles density functional theory. The energy band structure, density of states and electronic distribution are calculated for rhodochrosite crystal models with various impurities (e.g., Cu, Ca, Mg, Zn, Fe). This paper discusses the effects of such defects on the electronic structure of rhodochrosite. The calculation results show that the impurity defects have a great impact on the surface electrical properties of rhodochrosite. For example, Ca and Mg impurities reduce the semiconductor width of rhodochrosite. Both Ca and Mg atoms in orbital bonding act as electron donors in which Ca3p and Mg2p orbits provide electrons while O2p orbits receive electrons. Moreover, the more number of valence electrons of Mn is the weaker covalent interaction between Mn and O atoms will be. Meanwhile, decrease of the total energy of rhodochrosite, makes the structure more stable. When Fe, Zn and Cu impurities are contained, the forbidden gap becomes narrower, which improves the conductivity of rhodochrosite. In addition, impurity bands will be formed in the 3d orbits of rhodochrosite as shown in its density of states, and the number of electrons in 3d orbits will increase. This weakens the covalence of O atoms, decreases the population values of O-Mn, increases the bond length, and enhances the ionicity of O-Mn bonds. The impurity of all defects considered in this study have shown an improved conductivity of rhodochrosite, and increased hole concentration of Mn atoms, which will be of great benefit to the adsorption of anionic collectors and enhance the electrochemical properties for rhodochrosite flotation process.

Słowa kluczowe

EN

rhodochrosite; first principles calculations; electronic structure; density of states

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Physicochemical Problems of Mineral Processing
• Rocznik: 2020
• Tom: Vol. 56, iss. 1
• Strony: 195--203
• Opis fizyczny: Bibliogr. 20 poz., rys., tab.

Twórcy

autor

He Guichun

• School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000

autor

Li Kun

• School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000

autor

Li Kun

autor

Guo Tengbo

• School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000

autor

Li Shaoping

• School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000

autor

Huang Chaojun

• School of Resources and Environmental Engineering, Jiangxi University of Science and Technology, Ganzhou, Jiangxi 341000

autor

Zeng Qinghua

• School of Computing, Engineering and Mathematics, Western Sydney University, Locked Bag 1797, Penrith, NSW 2751, Australia

Bibliografia

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).