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Title: Should muffin tin radius vary in different structures of a material?: A case study

Quantum mechanical calculations based on density functional theory and a generalized gradient approximation (GGA) have been used to study the structural properties of YbN. Its predicted unit cell lattice parameter in NaCl (B1) structure is 4.7810Å and in CsCl (B2) structure it is 2.8685Å. In the determination of lattice parameter the muffin tin radius (R{sub MT}) of constituent atoms play important role. In both the structures the muffin tin radius for Yb and N converges to 2.3 and 1.4 a.u., respectively.
Authors:
; ;  [1]
  1. School of Studies in Physics, Jiwaji University, Gwalior - 474011 (India)
Publication Date:
OSTI Identifier:
22269238
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; APPROXIMATIONS; CESIUM CHLORIDES; DENSITY FUNCTIONAL METHOD; LATTICE PARAMETERS; MUFFIN-TIN POTENTIAL; QUANTUM MECHANICS; SODIUM CHLORIDES; YTTERBIUM NITRIDES