Open AccessPhase stability in ferroelectric bismuth titanate: a first‐principles study
Author(s) -
Shrinagar Anurag,
Garg Ashish,
Prasad Rajendra,
Auluck Sushil
Publication year - 2008
Publication title -
acta crystallographica section a
Language(s) - English
Resource type - Journals
eISSN - 1600-5724
pISSN - 0108-7673
DOI - 10.1107/s0108767308004601
Subject(s) - monoclinic crystal system , orthorhombic crystal system , ferroelectricity , materials science , bismuth , bismuth titanate , density functional theory , crystal structure , crystallography , condensed matter physics , computational chemistry , chemistry , dielectric , physics , optoelectronics , metallurgy
Experimental data on the structure of ferroelectric oxide bismuth titanate suggest two different kinds of structures, i.e. orthorhombic and monoclinic. Density‐functional‐theory‐based (DFT) first‐principles calculations have been performed to determine the most stable structure of bismuth titanate among experimentally observed structures. Orthorhombic and monoclinic phases are optimized to zero pressure and lattice parameters were determined as a = 5.4370, b = 5.4260, c = 32.6833 Å and Z = 4 for the structure with space group B 2 cb , and a = 5.4289, b = 5.4077, c = 32.8762 Å, β = 90.08° and Z = 4 for the structure with space group B 1 a 1. Static and relaxation calculations show that the monoclinic structure with space group B 1 a 1 is the most stable structure.