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Title: Structural and electronic properties of poly(vinyl alcohol) using density functional theory

The first principles calculations have been carried out to investigate the structural, electronic band structure density of states along with the projected density of states for poly(vinyl alcohol). Our structural calculation suggests that the poly(vinyl alcohol) exhibits monoclinic structure. The calculated structural lattice parameters are in excellent agreement with available experimental values. The band structure calculations reveal that the direct and indirect band gaps are 5.55 eV and 5.363 eV respectively in accordance with experimental values.
Authors:
;  [1]
  1. Department of Physics, Maharaja Krishnakumasinhji Bhavnagar University, Bhavnagar-364001 (India)
Publication Date:
OSTI Identifier:
22269250
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; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; DENSITY; DENSITY FUNCTIONAL METHOD; LATTICE PARAMETERS; MONOCLINIC LATTICES; PVA