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000188830 0247_ $$2doi$$a10.1103/PhysRevB.91.125129
000188830 0247_ $$2ISSN$$a0163-1829
000188830 0247_ $$2ISSN$$a0556-2805
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000188830 0247_ $$2ISSN$$a1550-235X
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000188830 1001_ $$0P:(DE-Juel1)145750$$aAguilera, Irene$$b0$$eCorresponding Author$$ufzj
000188830 245__ $$aElectronic phase transitions of bismuth under strain from relativistic self-consistent $GW$ calculations
000188830 260__ $$aCollege Park, Md.$$bAPS$$c2015
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000188830 520__ $$aWe present quasiparticle self-consistent GW (QSGW) calculations of semimetallic bulk Bi. We go beyond the conventional QSGW method by including the spin-orbit coupling throughout the self-consistency cycle. This approach improves the description of the electron and the hole pockets considerably with respect to standard density functional theory (DFT), leading to excellent agreement with experiment. We employ this relativistic QSGW approach to conduct a study of the semimetal-to-semiconductor and the trivial-to-topological transitions that Bi experiences under strain. DFT predicts that an unphysically large strain is needed for such transitions. We show, by means of the relativistic QSGW description of the electronic structure, that an in-plane tensile strain of only 0.3% and a compressive strain of 0.4% are sufficient to cause the semimetal-to-semiconductor and the trivial-to-topological phase transitions, respectively. Thus, the required strain moves into a regime that is likely to be realizable in experiment, which opens up the possibility to explore bulklike topological behavior of pure Bi.
000188830 536__ $$0G:(DE-HGF)POF3-142$$a142 - Controlling Spin-Based Phenomena (POF3-142)$$cPOF3-142$$fPOF III$$x0
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000188830 7001_ $$0P:(DE-Juel1)130644$$aFriedrich, Christoph$$b1$$ufzj
000188830 7001_ $$0P:(DE-Juel1)130548$$aBlügel, Stefan$$b2$$ufzj
000188830 77318 $$2Crossref$$3journal-article$$a10.1103/physrevb.91.125129$$bAmerican Physical Society (APS)$$d2015-03-18$$n12$$p125129$$tPhysical Review B$$v91$$x1098-0121$$y2015
000188830 773__ $$0PERI:(DE-600)2844160-6$$a10.1103/PhysRevB.91.125129$$gVol. 91, no. 12, p. 125129$$n12$$p125129$$tPhysical review / B$$v91$$x1098-0121$$y2015
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