2013
DOI: 10.4028/www.scientific.net/amm.368-370.747
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Internal Geometric and Electronic Structures of Natural Bornite Crystal

Abstract: The geometric and electronic structures of bornite (Cu5FeS4) were studied using the first-principle calculation based on density function theory. By analyzing the results, a mixed bonding state is found in bornite, which is a strong covalent bond with much weaker ionic bonds. The interaction between S and Fe is stronger than that between S and Cu. The main bonding orbitals are as follows: Cu: 3d104s1, S: 3s23p4, and Fe: 3d64s2. Fe center is to be reduced receiving electrons in its 3dorbitals and the S center i… Show more

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Cited by 2 publications
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“…At 0 K, chalcopyrite is assumed to be an anti ferromagnetic material with alternate planes of iron with spin up or down along the c direction [27]. Some previous researchers carried out DFT calculations on the chalcopyrite's bulk and surface structure to achieve geometric structures in good agreement with experiments [27][28][29][30][31][32][33][34][35]. They also studied the geometric and electronic properties of chalcopyrite [27][28][29][30][31][32][33].…”
Section: Introductionmentioning
confidence: 99%
“…At 0 K, chalcopyrite is assumed to be an anti ferromagnetic material with alternate planes of iron with spin up or down along the c direction [27]. Some previous researchers carried out DFT calculations on the chalcopyrite's bulk and surface structure to achieve geometric structures in good agreement with experiments [27][28][29][30][31][32][33][34][35]. They also studied the geometric and electronic properties of chalcopyrite [27][28][29][30][31][32][33].…”
Section: Introductionmentioning
confidence: 99%