Magnetic properties of natural chalcopyrite at low temperature

Rais, A.; Gismelseed, A. M.; Al-Rawas, A. D.

doi:10.1016/s0167-577x(00)00199-3

Cited by 20 publications

(15 citation statements)

References 8 publications

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“…It is suggested that chalcopyrite exhibits semiconducting properties only when Hubbard U correction is used. This is consistent with the fact that chalcopyrite has been suggested to be an antiferromagnetic semiconductor material (Conejeros et al, 2015;Donnay et al, 1958;Woolley et al, 1996;Rais et al, 2000;Engin et al, 2011;Knight et al, 2011;Pearce et al, 2006).…”

Section: Influence Of Hubbard U Correction On Electronic Structuressupporting

confidence: 89%

“…Hence, chalcopyrite should be antiferromagnetic. This is consistent with the antiferromagnetic property of chalcopyrite (Conejeros et al, 2015;Donnay et al, 1958;Woolley et al, 1996;Rais et al, 2000;Engin et al, 2011;Knight et al, 2011;Pearce et al, 2006).…”

Section: Influence Of Hubbard U Correction On Crystal Structuressupporting

confidence: 87%

“…Hence, we performed an antiferromagnetic calculation for chalcopyrite at different U values. The direction of the spins of the iron ions is along the c axis (Conejeros et al, 2015;Donnay et al, 1958;Woolley et al, 1996;Rais et al, 2000). Table 1 shows the total energies of chalcopyrite in ferromagnetic and antiferromagnetic states.…”

Section: Influence Of Hubbard U Correction On Crystal Structuresmentioning

confidence: 99%

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Comparison study of crystal and electronic structures for chalcopyrite (CuFeS2) and pyrite (FeS2)

Li¹,

Liu²,

Chen³

et al. 2020

Physicochem. Probl. Miner. Process.

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Chalcopyrite (CuFeS2) and pyrite (FeS2) are commonly associated with each other, and they both belong to semiconductor minerals. The difference in crystal and electronic structures is an important factor for their flotation separation. Using the density functional method (DFT) combined with Hubbard U correction, their crystal and electronic properties are comparatively studied. The calculated results suggest that the use of antiferromagnetic calculations and Hubbard U correction are very important to the accuracy of the chalcopyrite results. Antiferromagnetic calculations combined with a U value of 2.0 eV on chalcopyrite show a band gap of 0.53 eV, which is very consistent with the experimental results of ~0.5 eV. The density of states (DOS) and Mulliken bond population results indicate that stronger hybridization between Fe 3d and S 3p states in chalcopyrite than in pyrite leads to a stronger covalency of Fe-S bonds in chalcopyrite, causing a reduction in the spin magnetic moment (3.5 µB) from the ideal value. In addition, the greater covalency of bonds in chalcopyrite results in greater hydrophobicity of chalcopyrite than pyrite. The DOS results suggest that S has similar electronic properties in pyrite and chalcopyrite. The oxidation states of Fe and Cu ions in chalcopyrite are discussed based on the coordination field theory according to the calculation results, which confirms an oxidation state of Fe 3+ Cu 1+ S2.

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Section: Influence Of Hubbard U Correction On Electronic Structuressupporting

confidence: 89%

Section: Influence Of Hubbard U Correction On Crystal Structuressupporting

confidence: 87%

Section: Influence Of Hubbard U Correction On Crystal Structuresmentioning

confidence: 99%

See 1 more Smart Citation

Comparison study of crystal and electronic structures for chalcopyrite (CuFeS2) and pyrite (FeS2)

Li¹,

Liu²,

Chen³

et al. 2020

Physicochem. Probl. Miner. Process.

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“…To complete the discussion, antiskyrmions in films with symmetries resulting in a scalar spiralization do not exist, but can be found in bulk crystals with space groups D 2 d and S 4 . The most promising systems to host antiskyrmions seem to be magnetic Heusler alloys (e.g., Mn 2 RhSn 38 ), chalcopyrites (e.g., CuFeS 2 39 ), stannites (e.g., Cu 2 FeSnSe 4 40 ) or kesterites (e.g., Cu 2 Mn 1− x Co x SnS 4 41 ).…”

Section: Discussionmentioning

confidence: 99%

Antiskyrmions stabilized at interfaces by anisotropic Dzyaloshinskii-Moriya interactions

et al. 2017

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Chiral magnets are an emerging class of topological matter harboring localized and topologically protected vortex-like magnetic textures called skyrmions, which are currently under intense scrutiny as an entity for information storage and processing. Here, on the level of micromagnetics we rigorously show that chiral magnets can not only host skyrmions but also antiskyrmions as least energy configurations over all non-trivial homotopy classes. We derive practical criteria for their occurrence and coexistence with skyrmions that can be fulfilled by (110)-oriented interfaces depending on the electronic structure. Relating the electronic structure to an atomistic spin-lattice model by means of density functional calculations and minimizing the energy on a mesoscopic scale by applying spin-relaxation methods, we propose a double layer of Fe grown on a W(110) substrate as a practical example. We conjecture that ultra-thin magnetic films grown on semiconductor or heavy metal substrates with C 2v symmetry are prototype classes of materials hosting magnetic antiskyrmions.

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“…One of the small band gap I-III-VI 2 families, the CuFeS 2 (E g ¼ 0.6 eV) is well known since it is a natural mineral, which is exploited for Cu extraction in mines of Chile, for example. Apart from the fact that pure chalcopyrite is rare in nature, CuFeS 2 exhibits interesting semiconducting properties [4,5]. If no many works have been devoted to this small gap compound family [6][7][8][9], recently, some new interest has appeared following the growth of CuFeS 2 nanorods [10].…”

Section: Introductionmentioning

confidence: 99%