Open AccessSimulation and calculation of the Mott phase transition and magnetroelectric performance of Magnli phase titanium suboxides
Author(s) -
Qingyu Hou,
W. J. Yun,
Chunwang Zhao
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.237102
Subject(s) - rutile , titanium , materials science , anatase , pseudopotential , phase (matter) , phase transition , supercell , phase diagram , chemical physics , condensed matter physics , chemical engineering , metallurgy , physics , photocatalysis , chemistry , quantum mechanics , thunderstorm , biochemistry , meteorology , engineering , catalysis
The pure and Magnli phase titanium suboxides for both rutile and anatase supercell models of TiO1.9375 were structured by using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory; the geometry optimizations, the band structures, and density of states of these models were calculated. Results show that the volumes become greater for Magnli phase titanium suboxides in both rutile and anatase; meanwhile, the stability may reduce slightly, leading to a Mott transition. The nonmagnetic property of anatase titanium suboxides, and the magnetic property of rutile titanium suboxides, as wall as the conductive property of anatase titanium suboxides are higher than rutile titanium suboxides, in agreement with the experimental results.