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oai:uvadoc.uva.es:10324/426062025-01-31T10:26:32Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310

00925njm 22002777a 4500 dc González Del Rio, Beatriz author Pascual, Carlos author González Tesedo, Luis Enrique author González Fernández, David José author 2020 The static and dynamic properties of several bulk liquid 3d transition metals at thermodynamic conditions near their respective melting points have been evaluated by using ab initio molecular dynamics simulations. The calculated static structure factors show an asymmetric second peak followed by a more or less marked shoulder which points to a sizeable amount of icosahedral local order. Special attention is devoted to the analysis of the longitudinal and transverse current spectral functions and the corresponding dispersion of collective excitations. For some metals, we have found the existence of two branches of transverse collective excitations in the second pseudo-Brillouin zone. Finally, results are also reported for several transport coefficients. Journal of Physics: Condensed Matter, 2020, Volume 32, Number 21 0953-8984 http://uvadoc.uva.es/handle/10324/42606 10.1088/1361-648x/ab6f16 214005 21 Journal of Physics: Condensed Matter 32 1361-648X Structure and dynamics of the liquid 3d transition metals near melting. An ab initio study