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

Journal Article · Thu Apr 24 00:00:00 EDT 2014 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4872865· OSTI ID:22269238

Nayak, Vikas; Banger, Suman

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.

• OSTI ID: 22269238
• Journal Information: AIP Conference Proceedings, Vol. 1591, 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); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
APPROXIMATIONS
CESIUM CHLORIDES
DENSITY FUNCTIONAL METHOD
LATTICE PARAMETERS
MUFFIN-TIN POTENTIAL
QUANTUM MECHANICS
SODIUM CHLORIDES
YTTERBIUM NITRIDES