2026-04-27T13:09:04Zhttps://uvadoc.uva.es/oai/requestoai:uvadoc.uva.es:10324/426192021-06-24T07:32:36Zcom_10324_36327com_10324_954com_10324_894com_10324_1159com_10324_931col_10324_36329col_10324_1310
UVaDOC
author
G. del Río, Beatriz
author
Pascual, Carlos
author
Rodríguez, O.
author
González Tesedo, Luis Enrique
author
González Fernández, David José
2020-09-28T12:28:18Z
2020-09-28T12:28:18Z
2020
Condensed Matter Physics, 2020, Vol. 23, No 2, 23606: 1–12
1607-324X
http://uvadoc.uva.es/handle/10324/42619
10.5488/CMP.23.23606
23606
2
Condensed Matter Physics
23
2224-9079
We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data, and its second peak displays an asymmetric shape which suggests a signi1cant local icosahedral short-range order. The dynamical structure reveals propagating density 2uctuations whose dispersión relation has been evaluated; moreover, its long wavelength limit is compatible with their respective experimental sound velocity. Results are reported for the longitudinal and transverse current spectral functions as well as for the respective dispersion relations. We also analyze the possible appearance of transverse-like low-energy excitations in the calculated dynamic structure factors. Several transport coeWcients have been evaluated and
compared with the available experimental data.
eng
Attribution-NonCommercial-NoDerivatives 4.0 Internacional
First principles determination of some static and dynamic properties of the liquid 3d transition metals near melting
info:eu-repo/semantics/article
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https://uvadoc.uva.es/bitstream/10324/42619/1/First-principles-determination.pdf
File
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594b9411953c7a047e1e87b74d899ab6
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First-principles-determination.pdf