Electronic and structural ground state of heavy alkali metals at high pressure
نویسندگان
چکیده
منابع مشابه
HIGH PRESSURE BEHAVIOR OF KCl: STRUCTURAL AND ELECTRONIC PROPERTIES
The high pressure behavior of the structural and electronic properties of KC1 is studied with use of the density functional pseudopotential method within local-density approximation. Atzero pressure, the rocksalt phase is found to be lower in energy than CsCl structure. However, we predict a phase transition into CsCI structure at a pressure of about 1.5 GPa. The calculated ground state pro...
متن کاملHigh-pressure phases of the alkali metals
A series of recent x-ray diffraction experiments carried out by scientists from the Max-PlanckInstitut FKF in Stuttgart and the ESRF in Grenoble on elemental semiconductors and alkali metals under high pressure have provided new insight in pressure induced structural transformations. New structures have been identified, and some of these have surprising similarities, such as low coordination nu...
متن کاملAre light alkali metals still metals under high pressure ?
The extended Hubbard Hamiltonian on a bcc lattice is studied at half-filling and for a finite hopping between next-nearest-neighbours, in mean-field approximation. An ionic insulating broken-symmetry phase is predicted for any hydrogenoid bcc solid in the density range 1.0 < r s < 2.6. The occurrence of an ionic phase would explain the failure to achieve hydrogen metallization at high pressures...
متن کاملhigh pressure behavior of kcl: structural and electronic properties
the high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2015
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.91.085111