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- W2065483539 abstract "Abstract Self-consistent first-principles Linear Muffin-Tin Orbital (LMTO) scalar-relativistic and Dirac-relativistic electronic band structure calculations are presented for linear PtBr 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 2 Br 6 (NH 3 ) 4 , an MX chain compound (M = transition metal and X = halogen atoms)." @default.
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- W2065483539 date "1989-03-01" @default.
- W2065483539 modified "2023-09-27" @default.
- W2065483539 title "LMTO electronic band-structure calculations for linear PtBr chains" @default.
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- W2065483539 doi "https://doi.org/10.1016/0379-6779(89)90895-3" @default.
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