Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Magdau, Ioan B."'
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the Raman spect
Externí odkaz:
http://arxiv.org/abs/2202.09604
Autor:
Cooke, Peter I. C., Magdǎu, Ioan B., Peña-Alvarez, Miriam, Afonina, Veronika, Dalladay-Simpson, Philip, Liu, Xiao-Di, Howie, Ross T., Gregoryanz, Eugene, Ackland, Graeme J.
We present a method for calculation of Raman modes of the quantum solid phase I solid hydrogen and deuterium. We use the mean-field assumption that the quantised excitations are localized on one molecule. This is done by explicit solution of the time
Externí odkaz:
http://arxiv.org/abs/2004.04449
Publikováno v:
J. Phys. Chem. A 2019
Nonlinear THz-THz-Raman (TTR) liquid spectroscopy offers new possibilities for studying and understanding condensed-phase chemical dynamics. Although TTR spectra carry rich information about the systems under study, the response is encoded in a three
Externí odkaz:
http://arxiv.org/abs/1905.13280
Publikováno v:
In Computational Materials Science July 2022 210
We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum nature of th
Externí odkaz:
http://arxiv.org/abs/1703.01165
Autor:
Magdău, Ioan B., Ackland, Graeme J.
Publikováno v:
Phys. Rev. Lett. 118, 145701 (2017)
We show that the isotope effect leads to a completely different spectroscopic signal in hydrogen-deuterium mixtures, compared to pure elements that have the same crystal structure. This is particularly true for molecular vibrations, which are the mai
Externí odkaz:
http://arxiv.org/abs/1609.01518
Autor:
Ackland, Graeme J, Magdău, Ioan B
Publikováno v:
Cogent Physics. 2, 12 1049477 2015
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects, quantization, and
Externí odkaz:
http://arxiv.org/abs/1606.04035
Publikováno v:
Cogent Physics, 2015, 2: 1049477
Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV, depending on t
Externí odkaz:
http://arxiv.org/abs/1512.00063
Autor:
Magdau, Ioan B., Ackland, Graeme J.
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations reveal a new s
Externí odkaz:
http://arxiv.org/abs/1511.05173
Autor:
Magdău, Ioan B, Ackland, Graeme J
We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G"-layers are needed to account for the experimentally measured Raman spectrum.
Externí odkaz:
http://arxiv.org/abs/1307.7378