Stability of a Wigner–Seitz cell During Partial Violation of Electroneutrality in the LDA-approximation
https://doi.org/10.56304/S2304487X19040035
Abstract
On the basis of the Gellmann–Feynman theorem for an isolated Wigner–Zeitz cell, the dependence of the binding energy on the electron deficit has been calculated. The critical parameter of the average number of electrons the removal of which leads to the destruction of a given element has been estimated for 38 metals. The stability of metals is violated when removing about 13.1–13.4% of the available conduction electrons, and the critical charge depends nonmonotonically on the atomic number of the element. The calculations have been performed within the local density model and compared to the results obtained using the free electron model. It has been shown that the calculations within these models give close results, which allows us to use the free electron gas approximation for further estimates. Analysis of the results has showed that the critical parameter determining the stability of the cell depends on the classification among transition or non-transition metals and on its average size. It has been found that the main parameters affecting the stability of the metal are the enthalpy of atomization and the energy of the lowest state of the valence electron in an isolated atom. Calculations have shown that the critical parameter determining the stability of the metal depends almost linearly on the enthalpy of atomization, which allows us to extrapolate experimental data obtained by measuring the enthalpy in a small electron deficit to its critical value.
About the Authors
К. М. Erokhin
Federal State Budgetary Educational Institution of Higher Education Moscow Polytechnic University
Russian Federation
Russian Federation
107023
Moscow
N. P. Kalashnikov
National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
Russian Federation
Russian Federation
115409
Moscow
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Review
For citations:
Erokhin К.М., Kalashnikov N.P. Stability of a Wigner–Seitz cell During Partial Violation of Electroneutrality in the LDA-approximation. Vestnik natsional'nogo issledovatel'skogo yadernogo universiteta "MIFI". 2019;8(4):299-308. (In Russ.) https://doi.org/10.56304/S2304487X19040035
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