Full-potential band-structure calculation of iron pyrite

Opahle, Ingo; Koepernik, Klaus; Eschrig, H.

doi:10.1103/physrevb.60.14035

Cited by 295 publications

(194 citation statements)

References 19 publications

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“…Calculations yield a cubic lattice constant of a ¼ 5:410 # A and a S 2 2À bond length of d ¼ 2:194 # A, in agreement with previous calculations [26][27][28] and experiments [29].…”

supporting

confidence: 89%

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Burton

Tsymbal

2011

Phys. Rev. Lett.

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First-principles density functional calculations demonstrate that a spin-polarized two-dimensional conducting state can be realized at the interface between two non-magnetic band insulators. The (001) surface of the diamagnetic insulator FeS 2 (pyrite) supports a localized surface state deriving from Fe dorbitals near the conduction band minimum. The deposition of a few unit cells of the polar perovskite oxide LaAlO 3 leads to electron transfer into these surface bands, thereby creating a conducting interface. The occupation of these narrow bands leads to an exchange splitting between the spin sub-bands, yielding a highly spin-polarized conducting state distinct from the rest of the non-magnetic, insulating bulk. Such an interface presents intriguing possibilities for spintronics applications.

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“…Calculations yield a cubic lattice constant of a ¼ 5:410 # A and a S 2 2À bond length of d ¼ 2:194 # A, in agreement with previous calculations [26][27][28] and experiments [29].…”

supporting

confidence: 89%

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Burton

Tsymbal

2011

Phys. Rev. Lett.

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“…The ground state calculations were performed using the full-relativistic calculations in the full-potential nonorthogonal local-orbital minimum basis (FPLO) (629) scheme [7,8] with exchange-correlation potential in the form from [9]. The studied alloys have cubic L2 1 structure.…”

Section: Methods Of Calculationmentioning

confidence: 99%

Comparative Study of Compressibility of Ni₂MnX (X=In, Sn, Sb) Heusler Alloys

Pugaczowa‐Michalska

2008

Acta Phys. Pol. A

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“…Pyrite itself is under intensive investigation as it was identified as promising material for photovoltaic applications from band structure calculations. 18,19 Later, platinum nitride was identified as isoelectronic pyrite type PtN 2 by thorough density functional theory (DFT) calculations on possible stable compositions and structures. 20 It is isotypic and isoelectronic to pyrite and known compounds PtPn 2 (Pn = P, As, Sb, Bi) as well as SiP 2 .…”

Section: Introductionmentioning

confidence: 99%

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

Bachhuber

Rothballer

Sohnel

et al. 2013

The Journal of Chemical Physics

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In the course of the recent advances in chemical structure prediction, a straightforward type of diagram to evaluate phase stabilities is presented based on an expedient example. Crystal structures and energetic stabilities of dipnictides NiPn2 (Pn = N, P, As, Sb, Bi) are systematically investigated by first principles calculations within the framework of density functional theory using the generalized gradient approximation to treat exchange and correlation. These dipnictides show remarkable polymorphism that is not yet understood systematically and offers room for the discovery of new phases. Relationships between the concerned structures including the marcasite, the pyrite, the arsenopyrite/CoSb2, and the NiAs2 types are highlighted by means of common structural fragments. Electronic stabilities of experimentally known and related AB2 structure types are presented graphically in so-called stability diagrams. Additionally, competing binary phases are taken into consideration in the diagrams to evaluate the stabilities of the title compounds with respect to decomposition. The main purpose of the stability diagrams is the introduction of an image that enables the estimation of phase stabilities at a single glance. Beyond that, some of the energetically favored structure types can be identified as potential new phases.

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Full-potential band-structure calculation of iron pyrite

Cited by 295 publications

References 19 publications

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Comparative Study of Compressibility of Ni₂MnX (X=In, Sn, Sb) Heusler Alloys

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

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Full-potential band-structure calculation of iron pyrite

Cited by 295 publications

References 19 publications

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Highly Spin-Polarized Conducting State at the Interface between Nonmagnetic Band Insulators:LaAlO3/FeS2(001)

Comparative Study of Compressibility of Ni2MnX (X=In, Sn, Sb) Heusler Alloys

Phase stabilities at a glance: Stability diagrams of nickel dipnictides

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Comparative Study of Compressibility of Ni₂MnX (X=In, Sn, Sb) Heusler Alloys