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000875055 1001_ $$0P:(DE-Juel1)169458$$aHerrmann, Markus$$b0
000875055 245__ $$aLattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X‐Ray Scattering
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000875055 520__ $$aThe lattice dynamics of orthorhombic Sb2Se3 is studied by a combination of inelastic neutron and 121Sb nuclear inelastic scattering giving access to the total and Sb partial density of phonon states (DPS). The Se partial DPS is determined from the difference between the total and Sb partial DPS. The total DPS is determined at 39, 150, and 300 K, and an analysis of the temperature‐induced mode shifts in combination with low‐temperature powder diffraction data is provided. Using an earlier reported theoretical approach, the corresponding total and partial DPS of Sb2Se3 are calculated by first‐principles calculations. Herein, a detailed analysis of the Grüneisen parameter, element‐specific and bulk Debye temperatures, and the mean force constants as derived from the experimental data and discrete Fourier transform calculations is provided. In general, the calculations underestimate the strength of the covalent SbSe bonds.
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000875055 536__ $$0G:(DE-Juel1)jara0033_20171101$$aQuantum chemistry of functional chalcogenide for phase-change memories and other applications (jara0033_20171101)$$cjara0033_20171101$$fQuantum chemistry of functional chalcogenide for phase-change memories and other applications$$x5
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000875055 7001_ $$0P:(DE-HGF)0$$aWille, Hans-Christian$$b3
000875055 7001_ $$0P:(DE-HGF)0$$aLeupold, Olaf$$b4
000875055 7001_ $$0P:(DE-Juel1)172834$$aAit Haddouch, Mohammed$$b5$$ufzj
000875055 7001_ $$0P:(DE-HGF)0$$aSala, Gabriele$$b6
000875055 7001_ $$0P:(DE-HGF)0$$aAbernathy, Doug L.$$b7
000875055 7001_ $$0P:(DE-Juel1)131018$$aVoigt, Jörg$$b8$$ufzj
000875055 7001_ $$0P:(DE-Juel1)130706$$aHermann, Raphaël P.$$b9
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000875055 7001_ $$0P:(DE-Juel1)145694$$aFriese, Karen$$b11$$eCorresponding author$$ufzj
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