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000189317 1001_ $$0P:(DE-HGF)0$$aP Stoffel, Ralf$$b0
000189317 245__ $$aA density-functional study on the electronic and vibrational properties of layered antimony telluride
000189317 260__ $$aBristol$$bIOP Publ.$$c2015
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000189317 520__ $$aWe present a comprehensive survey of electronic and lattice-dynamical properties of crystalline antimony telluride (Sb2Te3). In a first step, the electronic structure and chemical bonding have been investigated, followed by calculations of the atomic force constants, phonon dispersion relationships and densities of states. Then, (macroscopic) physical properties of Sb2Te3 have been computed, namely, the atomic thermal displacement parameters, the Grüneisen parameter γ, the volume expansion of the lattice, and finally the bulk modulus B. We compare theoretical results from three popular and economic density-functional theory (DFT) approaches: the local density approximation (LDA), the generalized gradient approximation (GGA), and a posteriori dispersion corrections to the latter. Despite its simplicity, the LDA shows excellent performance for all properties investigated—including the Grüneisen parameter, which only the LDA is able to recover with confidence. In the absence of computationally more demanding hybrid DFT methods, the LDA seems to be a good choice for further lattice dynamical studies of Sb2Te3 and related layered telluride materials.
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000189317 536__ $$0G:(DE-Juel1)jara0033_20141101$$aChemical stability, oxidation, and failure mechanisms of nanoscale phase-change memory materials (jara0033_20141101)$$cjara0033_20141101$$fChemical stability, oxidation, and failure mechanisms of nanoscale phase-change memory materials$$x4
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000189317 7001_ $$0P:(DE-HGF)0$$aL Deringer, Volker$$b1
000189317 7001_ $$0P:(DE-HGF)0$$aDronskowski, Richard$$b2$$eCorresponding Author
000189317 7001_ $$0P:(DE-Juel1)145536$$aSimon, Ronnie$$b3
000189317 7001_ $$0P:(DE-Juel1)130706$$aHermann, Raphael$$b4
000189317 773__ $$0PERI:(DE-600)1472968-4$$a10.1088/0953-8984/27/8/085402$$gVol. 27, no. 8, p. 085402 -$$n8$$p085402$$tJournal of physics / Condensed matter$$v27$$x1361-648X$$y2015
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