LMTO (Linear Muffin-Tin Orbital) electronic band-structure calculations for linear Pt-Br chains
Conference
·
OSTI ID:6992044
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.
- Research Organization:
- Los Alamos National Lab., NM (USA)
- DOE Contract Number:
- W-7405-ENG-36
- OSTI ID:
- 6992044
- Report Number(s):
- LA-UR-88-2508; CONF-880669-9; ON: DE88014404
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electronic structure and related properties of metallic glasses: Linear muffin-tin orbital approach
Interstitial-sphere linear muffin-tin orbital structural calculations for C and Si
Ab initio calculation of the dimerization in the halogen-bridged transition-metal linear-chain compound Pt sub 2 Br sub 6 (NH sub 3 ) sub 4
Journal Article
·
Wed Jul 01 00:00:00 EDT 1998
· Metallurgical and Materials Transactions. A, Physical Metallurgy and Materials Science
·
OSTI ID:644331
Interstitial-sphere linear muffin-tin orbital structural calculations for C and Si
Journal Article
·
Wed Nov 14 23:00:00 EST 1984
· Phys. Rev. B: Condens. Matter; (United States)
·
OSTI ID:6310477
Ab initio calculation of the dimerization in the halogen-bridged transition-metal linear-chain compound Pt sub 2 Br sub 6 (NH sub 3 ) sub 4
Journal Article
·
Sun Nov 22 23:00:00 EST 1992
· Physical Review Letters; (United States)
·
OSTI ID:7048615
Related Subjects
640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BROMINE COMPOUNDS
CALCULATION METHODS
ELECTRONIC STRUCTURE
ENERGY RANGE
HALOGEN COMPOUNDS
MOLECULAR STRUCTURE
PLATINUM COMPOUNDS
RELATIVISTIC RANGE
TRANSITION ELEMENT COMPOUNDS
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
BROMINE COMPOUNDS
CALCULATION METHODS
ELECTRONIC STRUCTURE
ENERGY RANGE
HALOGEN COMPOUNDS
MOLECULAR STRUCTURE
PLATINUM COMPOUNDS
RELATIVISTIC RANGE
TRANSITION ELEMENT COMPOUNDS