Electronic structure of francium
作者： Alexander P. Koufos , Dimitrios A. Papaconstantopoulos
DOI: 10.1002/QUA.24466
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摘要: This article presents the first calculations of electronic structure francium for bcc, fcc, and hcp structures, using linearized augmented plane wave (LAPW) method. Both local density approximation (LDA) generalized gradient (GGA) were used to calculate total energy (Fr). The GGA LDA both found be slightly below that fcc bcc respectively. is in agreement with similar results other alkali metals where not ground state contradiction experiment. equilibrium lattice constant, bulk modulus, superconductivity parameters calculated. Calculations enthalpy system suggest a structural transition from under pressure 0.57 GPa. Using McMillan-Gaspari-Gyorffy theories, we further pressures, range 3–14 GPa, Fr could superconductor critical temperature up 7 K. consistent originates an increase d-like states at Fermi level, which makes behave like metals. © 2013 Wiley Periodicals, Inc.
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