LMTO (Linear Muffin-Tin Orbital) Electronic Band-Structure Calculations for Linear Pt-Br Chains

摘要

Self-consistent first-principles Linear Muffin-Tin Orbital (LMTO) scalar-relativistic and Dirac-relativistic electronic band structure calculations are presented for linear Pt-Br chains (without any ligand structure) embedded in a three-dimensional crystal with empty atomic spheres added to isolate the chains. These calculations are a first step towards a complete a priori calculation of the electronic structure of the halogen-bridged linear platinum chain compound Pt sub 2 Br sub 6 (NH sub 3 ) sub 4 , an MX chain compound (M = transition metal and X = halogen atoms). 10 refs., 4 figs. (ERA citation 13:045936)