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000141259 0247_ $$2doi$$a10.1103/PhysRevB.88.235203
000141259 0247_ $$2ISSN$$a0163-1829
000141259 0247_ $$2ISSN$$a1095-3795
000141259 0247_ $$2ISSN$$a1550-235X
000141259 0247_ $$2ISSN$$a0556-2805
000141259 0247_ $$2ISSN$$a1098-0121
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000141259 1001_ $$0P:(DE-Juel1)138253$$aSchena, Timo$$b0$$eCorresponding author$$ufzj
000141259 245__ $$aFirst-principles studies of FeS$_2$ using many-body perturbation theory in the $G_0W_0$ approximation
000141259 260__ $$aCollege Park, Md.$$bAPS$$c2013
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000141259 520__ $$aWe present a theoretical study on iron pyrite using density-functional theory (DFT) and the GW approximation to many-body perturbation theory. The fundamental band gap of iron pyrite is determined by iron 3d states at the valence band edge and a sulfur 3p-dominated conduction band at Γ. The gap is quite sensitive to structural changes as well as to the applied electronic structure method. We found that this p-dominated band does not play a significant role for the optical absorption, leading to a large difference between the optical and fundamental band gaps of iron pyrite. As a consequence the GW-corrected energies result in no considerable change of the optical band gap as compared to standard DFT, both being in reasonable agreement with experiment. However, we show that the fundamental band gap is reduced to about 0.3 eV in GW, which may contribute to the low open-circuit voltage of about 0.2 V observed in iron pyrite solar cells, representing a serious bottleneck for photovoltaic applications. To demonstrate that this unconventional reduction of the p-d gap is not unique for iron pyrite, similarities for FeS2 in the marcasite structure are presented.
000141259 536__ $$0G:(DE-HGF)POF2-422$$a422 - Spin-based and quantum information (POF2-422)$$cPOF2-422$$fPOF II$$x0
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000141259 7001_ $$0P:(DE-Juel1)130545$$aBihlmayer, Gustav$$b1$$ufzj
000141259 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
000141259 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.88.235203$$bAmerican Physical Society (APS)$$d2013-12-10$$n23$$p235203$$tPhysical Review B$$v88$$x1098-0121$$y2013
000141259 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.88.235203$$gVol. 88, no. 23, p. 235203$$n23$$p235203$$tPhysical review / B$$v88$$x1098-0121$$y2013
000141259 8564_ $$yPublishers version according to licensing conditions.$$zPublished final document.
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000141259 9132_ $$0G:(DE-HGF)POF3-529H$$1G:(DE-HGF)POF3-520$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lFuture Information Technology - Fundamentals, Novel Concepts and Energy Efficiency (FIT)$$vAddenda$$x0
000141259 9131_ $$0G:(DE-HGF)POF2-422$$1G:(DE-HGF)POF2-420$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lGrundlagen zukünftiger Informationstechnologien$$vSpin-based and quantum information$$x0
000141259 9141_ $$y2013
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