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Title: Electron momentum density, band structure, and structural properties of SrS

The electron momentum density, the electronic band structure, and the structural properties of SrS are presented in this paper. The isotropic Compton profile, anisotropies in the directional Compton profiles, the electronic band structure and density of states are calculated using the ab initio periodic linear combination of atomic orbitals method with the CRYSTAL06 code. Structural parameters of SrS-lattice constants and bulk moduli in the B1 and B2 phases-are computed together with the transition pressure. The computed parameters are well in agreement with earlier investigations. To compare the calculated isotropic Compton profile, measurement on polycrystalline SrS is performed using 5Ci-{sup 241}Am Compton spectrometer. Additionally, charge transfer is studied by means of the Compton profiles computed from the ionic model. The nature of bonding in the isovalent SrS and SrO compounds is compared on the basis of equal-valenceelectron-density profiles and the bonding in SrS is found to be more covalent than in SrO.
Authors:
 [1] ; ;  [2] ; ;  [3] ;  [4]
  1. University of Kota, Department of Pure and Applied Physics (India)
  2. Banasthali University, Department of Physics (India)
  3. University of Rajasthan, Department of Physics (India)
  4. MLS University, Department of Physics (India)
Publication Date:
OSTI Identifier:
22210396
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 117; Journal Issue: 4; Other Information: Copyright (c) 2013 Pleiades Publishing, Inc.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AMERICIUM 241; ANISOTROPY; BONDING; COMPARATIVE EVALUATIONS; COMPTON SPECTROMETERS; ELECTRON DENSITY; ELECTRONS; LCAO METHOD; PERIODICITY; POLYCRYSTALS; STRONTIUM OXIDES; STRONTIUM SULFIDES