scholarly journals Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculations

2017 ◽  
Vol 19 (19) ◽  
pp. 12107-12116 ◽  
Author(s):  
Abhijith M. Gopakumar ◽  
M. K. Gupta ◽  
R. Mittal ◽  
S. Rols ◽  
S. L. Chaplot
Keyword(s):  
Thermal Expansion ◽  
Neutron Scattering ◽  
Ab Initio ◽  
Acoustic Phonon ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Volume Dependence ◽  
Transverse Acoustic ◽  
Anomalous Thermal Expansion ◽  
Copper Halides

The volume dependence of the frequency of the soft transverse acoustic phonon explains the anomalous thermal expansion in CuX.

Measurement and ab initio modeling of the inelastic neutron scattering of solid N-methylformamide

1998 ◽  
Vol 108 (1) ◽  
pp. 351-358 ◽  
Author(s):  
Petr Bouř ◽  
Cheok N. Tam ◽  
Jana Sopková ◽  
Frans R. Trouw
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Ab Initio Modeling

scholarly journals Magnetic Transitions in Iron Porphyrin Halides by Inelastic Neutron Scattering and Ab Initio Studies of Zero-Field Splittings

2015 ◽  
Vol 54 (20) ◽  
pp. 9790-9801 ◽  
Author(s):  
Shelby E. Stavretis ◽  
Mihail Atanasov ◽  
Andrey A. Podlesnyak ◽  
Seth C. Hunter ◽  
Frank Neese ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Iron Porphyrin ◽  
Zero Field ◽  
Magnetic Transitions
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