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0001577473
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24
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66149187294
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CPMD V3.12, Copyright IBM Corp. 1990-2008, Copyright MPI für Festkörperforschung Stuttgart, 1997-2001
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CPMD V3.12, Copyright IBM Corp. 1990-2008, Copyright MPI für Festkörperforschung Stuttgart, 1997-2001 (http://www.cpmd.org).
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25
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41849095114
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10.1103/PhysRevLett.100.136406
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J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008). 10.1103/PhysRevLett.100.136406
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Scuseria, G.E.5
Constantin, L.A.6
Zhou, X.7
Burke, K.8
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28
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66149191459
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the valence configurations are 4 s2 4 p2 (Ge), 5 s2 5 p3 (Sb), and 5 s2 5 p4 (Te), and the scalar-relativistic pseudopotentials contain nonlinear core corrections.
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the valence configurations are 4 s2 4 p2 (Ge), 5 s2 5 p3 (Sb), and 5 s2 5 p4 (Te), and the scalar-relativistic pseudopotentials contain nonlinear core corrections.
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29
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66149175985
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The convergence of the plane-wave expansion has been tested on numerous small molecules, for many of which experimental structures are available. A cutoff of 15 Ry is adequate for these elements; 20 Ry is very good.
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The convergence of the plane-wave expansion has been tested on numerous small molecules, for many of which experimental structures are available. A cutoff of 15 Ry is adequate for these elements; 20 Ry is very good.
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31
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66149164907
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the chain modification of the Nosé-Hoover approach leads to a canonical ensemble even in nonergodic systems.
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the chain modification of the Nosé-Hoover approach leads to a canonical ensemble even in nonergodic systems.
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32
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66149192839
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The density of -GST-8,2,11 (x= 1 9) is assumed to be that of -GeTe (x=0
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The density of -GST-8,2,11 (x= 1 9) is assumed to be that of -GeTe (x=0, T. Tsuchiya, private communication).
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Tsuchiya, T.1
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34
-
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66149180978
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this value was measured for amorphous Ge4 Sb1 Te5 (GST-8,2,10) and is very close to the density of a-GeTe.
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this value was measured for amorphous Ge4 Sb1 Te5 (GST-8,2,10) and is very close to the density of a-GeTe.
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-
-
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35
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2342423599
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This cell was based on the crystalline structure of GST-225. See, for example, 10.1103/PhysRevB.69.104111
-
This cell was based on the crystalline structure of GST-225. See, for example, T. Matsunaga and N. Yamada, Phys. Rev. B 69, 104111 (2004) and references therein. Very recent measurements on GST-8,2,11 (Ref.) give very similar values. 10.1103/PhysRevB.69.104111
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(2004)
Phys. Rev. B
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, pp. 104111
-
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Matsunaga, T.1
Yamada, N.2
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36
-
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66149170536
-
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E-PRBMDO-79-072913 for calcuated structure factors, pair distribution functions for cavities, projected densities of states, and effective charge distributions. For more information on EPAPS, see
-
See EPAPS Document No, E-PRBMDO-79-072913 for calcuated structure factors, pair distribution functions for cavities, projected densities of states, and effective charge distributions. For more information on EPAPS, see http://www.aip.org/pubservs/epaps.html.
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-
-
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37
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66149169103
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Ge atoms are denoted "tetrahedral" if all four bond distances are less than 3.0 (short bonds) and the average deviation of bond angles from the octahedral values exceeds 10°.
-
Ge atoms are denoted "tetrahedral" if all four bond distances are less than 3.0 (short bonds) and the average deviation of bond angles from the octahedral values exceeds 10°.
-
-
-
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38
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34547328810
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10.1103/PhysRevLett.98.236403
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W. Welnic, S. Botti, L. Reining, and M. Wuttig, Phys. Rev. Lett. 98, 236403 (2007). 10.1103/PhysRevLett.98.236403
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-
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Welnic, W.1
Botti, S.2
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Wuttig, M.4
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