scholarly journals Lattice Dynamics of Sb 2 Se 3 from Inelastic Neutron and X‐Ray Scattering

2020 ◽  
Vol 257 (6) ◽  
pp. 2000063
Author(s):  
Markus G. Herrmann ◽  
Ralf P. Stoffel ◽  
Ilya Sergueev ◽  
Hans-Christian Wille ◽  
Olaf Leupold ◽  
...  
2013 ◽  
Vol 25 (10) ◽  
pp. 102201 ◽  
Author(s):  
Elena Borissenko ◽  
Marco Goffinet ◽  
Alexei Bosak ◽  
Pauline Rovillain ◽  
Maximilien Cazayous ◽  
...  

1962 ◽  
Vol 40 (1) ◽  
pp. 74-90 ◽  
Author(s):  
S. Ganesan ◽  
R. Srinivasan

The reported violation of the Lyddane, Sachs, Teller formula in calcium fluoride has been shown to arise from an error due to the non-application of a symmetry operation in the second neighbor fluorine–fluorine interaction in Cribier's work. By correct deduction of the force constants, the diffuse X-ray scattering measurements are shown to be in accord with the Lyddane, Sachs, Teller formula, but the specific heat calculation on this model is in disagreement with the experimental data.Reflection measurements in the infrared and dispersion of refractive index are shown to be consistent with the principal infrared absorption frequency near 40 μ and not near 51 μ as assumed in the previous model. The calculation of the specific heat using this new infrared frequency agreed with the measurements only at very low and very high temperatures.The two curves are brought into agreement by assuming that the non-Coulomb cross interaction force constant β1 between first neighbor calcium and fluorine decrease with the wave vector. The diffuse X-ray scattering was recalculated on the model, which explained the specific heat data, and was again found to be in agreement with the Lyddane, Sachs, Teller formula. It is suggested that detailed infrared and inelastic neutron scattering studies be made on this crystal.


1999 ◽  
Vol 11 (17) ◽  
pp. 3501-3511 ◽  
Author(s):  
C Seyfert ◽  
R O Simmons ◽  
H Sinn ◽  
D A Arms ◽  
E Burkel

2008 ◽  
Vol 78 (2) ◽  
Author(s):  
Alexey Bosak ◽  
Moritz Hoesch ◽  
Daniele Antonangeli ◽  
Daniel L. Farber ◽  
Irmengard Fischer ◽  
...  

One-body potential theory, which includes the effect of exchange and correlation forces, is used to calculate the change in the electron density due to small displacements of the ions. The final result contains a Dirac density matrix for the perfect crystal, the diagonal element being the exact ground state density ρ 0 ( r ). The basic quantity R ( r ) determining the electronic contribution to the dynamical matrix is such that the gradient of ρ 0 ( r ) is obtained by superposition of R ( r - l ) on each lattice site l . An integral equation is obtained which gives R ( r ) uniquely once the exchange and correlation energy is known. The Fourier transform R k of R ( r ) is given in term s of the Fourier components ρ K n of the charge density, which are known from X-ray scattering, by R K n = i ρKn K n the reciprocal lattice vectors K n . This is the same result as the rigid-ion model at the K n 's, which makes the assumption that this is true for all k . Deviations from rigid ions can be evaluated quantitatively from the integral equation obtained here. Such deviations reflect the role of many-body forces in lattice dynamics and the present theory provides a systematic basis for their calculation.


2008 ◽  
Vol 77 (22) ◽  
Author(s):  
Alexey Bosak ◽  
Karin Schmalzl ◽  
Michael Krisch ◽  
Wouter van Beek ◽  
Vitaly Kolobanov

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