Electronic and structural properties of Lu under pressure: Relation to structural phases of the rare-earth metals
- 15 July 1986
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 34 (2) , 654-658
- https://doi.org/10.1103/physrevb.34.654
Abstract
Ground-state electronic and structural properties of Lu under pressure are investigated with use of the self-consistent all-electron total-energy linear muffin-tin orbital band-structure method within a local-density-functional approximation. Pressure-induced structural transitions are found to occur in the following sequence: hcp–(Sm-type)–dhcp–fcc, which is the same as that observed in the crystal structures of the trivalent rare-earth metals with decreasing atomic number. This structural transition is correlated with the increase in the number of d electrons under pressure.Keywords
This publication has 18 references indexed in Scilit:
- Band calculations with occupied 4f electronsJournal of Magnetism and Magnetic Materials, 1985
- Crystal structure from one-electron theoryPhysical Review B, 1985
- The electronic structure of LuSolid State Communications, 1982
- Relativistic muffin tin orbital methods in band theoryJournal of Magnetism and Magnetic Materials, 1982
- A technique for relativistic spin-polarised calculationsJournal of Physics C: Solid State Physics, 1977
- Correlation between-Band Occupancy and Crystal Structure in the Rare EarthsPhysical Review Letters, 1977
- Linear methods in band theoryPhysical Review B, 1975
- Lutetium: High pressure polymorph and compressionJournal of Physics and Chemistry of Solids, 1975
- Theory of the crystal structures of transition metalsJournal of Physics C: Solid State Physics, 1970
- Relativistic Energy Bands for Thorium, Actinium, and LutetiumPhysical Review B, 1966