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 det...

Full description

Saved in:
Bibliographic Details
Main Authors: Nayak Vikas, Banger Suman, Verma, U P
Format: Conference Proceeding
Language:English
Subjects:
APPROXIMATIONS
Atomic radius
CESIUM CHLORIDES
DENSITY FUNCTIONAL METHOD
Density functional theory
LATTICE PARAMETERS
MATERIALS SCIENCE
Mathematical analysis
MUFFIN-TIN POTENTIAL
Parameters
QUANTUM MECHANICS
Sodium chloride
SODIUM CHLORIDES
Unit cell
YTTERBIUM NITRIDES
Citations: Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 (RMT) 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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4872865