scholarly journals Ab initio and nuclear inelastic scattering studies of Fe3Si/GaAs heterostructures

2019 ◽  
Vol 99 (13) ◽  
Author(s):  
O. Sikora ◽  
J. Kalt ◽  
M. Sternik ◽  
A. Ptok ◽  
P. T. Jochym ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Ab Initio ◽  
Nuclear Inelastic Scattering

scholarly journals Application of Nuclear Inelastic Scattering Spectroscopy to the Frequency Scale Calibration of Ab Initio Calculated Phonon Density of States of Quasi-One-Dimensional Ternary Iron Chalcogenide RbFeSe2

2020 ◽  
Vol 10 (20) ◽  
pp. 7212
Author(s):  
Airat Kiiamov ◽  
Vladimir Tsurkan ◽  
Dorina Croitori ◽  
Hans-Albrecht Krug von Nidda ◽  
Zakir Seidov ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Density Of States ◽  
Nuclear Inelastic Scattering ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
One Dimensional ◽  
Frequency Scale ◽  
Frequency Correction

This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides. NIS measurements are carried out on the quasi-one-dimensional ternary chalcogenide RbFeSe2 to obtain the partial PDOS of the iron atoms in the compound. We compare the experimental PDOS with our previous results on vibrational properties of RbFeSe2 obtained with density functional theory (DFT) ab initio calculations, conventional Mössbauer, and infra-red spectroscopies. The experimental PDOS measured by NIS is collated with the ab initio calculated one. The frequency correction factor for the ab initio results is determined as 1.077, in good agreement with value of 1.08 obtained previously from the temperature dependence of the Lamb–Mössbauer factor of the iron atoms in RbFeSe2. We conclude that nuclear inelastic scattering and temperature dependence of the Lamb–Mössbauer factor in conventional Mössbauer spectroscopy can be equally applied for evaluation of the frequency correction factor for ab initio calculated phonon density of iron of ternary chalcogenides.

scholarly journals Dynamics of metal centers monitored by nuclear inelastic scattering

ICAME 2005 ◽  
2006 ◽  
pp. 17-24
Author(s):  
H. Paulsen ◽  
P. Wegner ◽  
H. Winkler ◽  
J. A. Wolny ◽  
L. H. Böttger ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Nuclear Inelastic Scattering ◽  
Metal Centers

Ab initio semi-classical electronic transport in ZnSe: the role of inelastic scattering mechanisms

2019 ◽  
Vol 31 (34) ◽  
pp. 345901 ◽  
Author(s):  
Anup Kumar Mandia ◽  
Renuka Patnaik ◽  
Bhaskaran Muralidharan ◽  
Seung-Cheol Lee ◽  
Satadeep Bhattacharjee
Keyword(s):  
Inelastic Scattering ◽  
Ab Initio ◽  
Electronic Transport ◽  
Scattering Mechanisms

Nuclear inelastic scattering studies on a dinuclear iron(II) spin crossover complex

2013 ◽  
Vol 226 (1-3) ◽  
pp. 211-216 ◽  
Author(s):  
Isabelle Faus ◽  
Sergej Rackwitz ◽  
Juliusz A. Wolny ◽  
Markus Schmitz ◽  
Harald Kelm ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Dinuclear Iron

scholarly journals Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain

2017 ◽  
Vol 19 (29) ◽  
pp. 18880-18889 ◽  
Author(s):  
Kevin Jenni ◽  
Lena Scherthan ◽  
Isabelle Faus ◽  
Jennifer Marx ◽  
Cornelius Strohm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Spin States ◽  
Functional Theory ◽  
Vibrational Dynamics ◽  
One Dimensional ◽  
High Spin States

NIS experiments display the vibrational dynamics of the low- and high-spin states of the 1D spin crossover compound [Fe(trzH)2(trz)](BF4) (1).

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