Кл.слова (ненормированные):
Chlorine compounds -- Crystal lattices -- Density functional theory -- Hydraulics -- Hydrostatic pressure -- Inorganic compounds -- Density functionals -- High hydrostatic pressure -- Intermolecular interactions -- Orthorhombic phase -- Phonon spectrum -- Range dispersion -- Structural phase transition -- Theoretical modeling -- Phonons
Аннотация: A theoretical model based on long-range dispersion corrections of the charge density functional is proposed for model Hg2Cl2 calomel crystals, typical representatives of molecular inorganic compounds where the intermolecular interaction is found to play an important role. This model successfully describes the electronic state and the phonon spectrum of the above crystal, predicts the earlier unstudied phase transition at high hydrostatic pressure. Study of the baric behavior of the phonon spectrum with Raman spectroscopy observes the soft mode in the low-symmetry orthorhombic phase with the frequency softening as the pressure rises. Pressures above 9 GPa considerably transform the Raman spectra, indicating a structural phase transition. © 2016, Allerton Press, Inc.
Смотреть статью,
Scopus,
Для получение полного текста обратитесь в библиотеку
Держатели документа:
Ioffe Physicotechnical Institute, Russian Academy of Sciences, St. Petersburg, Russian Federation
Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, Russian Federation
St. Petersburg State University, St. Petersburg, Russian Federation
Доп.точки доступа:
Roginskii, E. M.; Krylov, A. S.; Крылов, Александр Сергеевич; Markov, Y. F.; Smirnov, M. B.