A combined experimental inelastic neutron scattering, Raman and ab initio lattice dynamics study of α-lithium amidoborane

2011 ◽  
Vol 13 (26) ◽  
pp. 12249 ◽  
Author(s):  
Kate R. Ryan ◽  
A. J. Ramirez-Cuesta ◽  
Keith Refson ◽  
Martin O. Jones ◽  
Peter P. Edwards ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

scholarly journals Anomalous lattice behavior of vanadium pentaoxide (V2O5): X-ray diffraction, inelastic neutron scattering and ab initio lattice dynamics

2017 ◽  
Vol 19 (27) ◽  
pp. 17967-17984 ◽  
Author(s):  
Baltej Singh ◽  
Mayanak Kumar Gupta ◽  
Sanjay Kumar Mishra ◽  
Ranjan Mittal ◽  
P. U. Sastry ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Van Der Waals ◽  
Inelastic Neutron ◽  
X Ray Diffraction ◽  
X Ray ◽  
Structure And Dynamics ◽  
Vanadium Pentaoxide

van der Waals and Hubbard interactions are found to play an important role in the structure and dynamics of α-V2O5.

scholarly journals A combined deep inelastic neutron scattering and ab initio lattice dynamics study of the hydride anion dynamics and bonding in La2LiHO3 oxyhydride

2019 ◽  
Vol 3 (10) ◽  
pp. 103002 ◽  
Author(s):  
Øystein S Fjellvåg ◽  
Matthew Krzystyniak ◽  
Ponniah Vajeeston ◽  
Anja O Sjåstad ◽  
Jeff Armstrong
Keyword(s):  
Neutron Scattering ◽  
Ab Initio ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron

scholarly journals Study of Anharmonicity in Zirconium Hydrides Using Inelastic Neutron Scattering and Ab-Initio Computer Modeling

Inorganics ◽  
2021 ◽  
Vol 9 (5) ◽  
pp. 29
Author(s):  
Jiayong Zhang ◽  
Yongqiang Cheng ◽  
Alexander I. Kolesnikov ◽  
Jerry Bernholc ◽  
Wenchang Lu ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Excited States ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Vibrational States ◽  
Functional Theory ◽  
Hydrogen Deuterium ◽  
Zirconium Hydrides

The anharmonic phonon behavior in zirconium hydrides and deuterides, including ϵ-ZrH2, γ-ZrH, and γ-ZrD, has been investigated from aspects of inelastic neutron scattering (INS) and lattice dynamics calculations within the framework of density functional theory (DFT). The harmonic model failed to reproduce the spectral features observed in the experimental data, indicating the existence of anharmonicity in those materials and the necessity of further explanations. Here, we present a detailed study on the anharmonicity in zirconium hydrides/deuterides by exploring the 2D potential energy surface of hydrogen/deuterium atoms and solving the corresponding 2D single-particle Schrödinger equation to obtain the eigenfrequencies, which are then convoluted with the instrument resolution. The convoluted INS spectra qualitatively describe the anharmonic peaks in the experimental INS spectra and demonstrate that the anharmonicity originates from the deviations of hydrogen potentials from quadratic behavior in certain directions; the effects are apparent for the higher-order excited vibrational states, but small for the ground and first excited states.

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

Lattice dynamics and inelastic neutron scattering from sillimanite and kyaniteAl2SiO5

1999 ◽  
Vol 60 (17) ◽  
pp. 12061-12068 ◽  
Author(s):  
Mala N. Rao ◽  
S. L. Chaplot ◽  
Narayani Choudhury ◽  
K. R. Rao ◽  
R. T. Azuah ◽  
...  
Keyword(s):  
Neutron Scattering ◽  
Lattice Dynamics ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron
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