期刊
RADIATION PHYSICS AND CHEMISTRY
卷 158, 期 -, 页码 46-52出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.radphyschem.2019.01.007
关键词
X-ray scattering; Band structure calculations; Density functional theory; Titanate
资金
- Science and Engineering Research Board (SERB), New Delhi (India) [EMR/2016/001400]
- University Grants Commission (UGC), New Delhi (India)
The Compton profile of tetragonal BaTiO3 is measured using 20Ci Cs-137 Compton spectrometer. The experimental data have been analyzed using theoretical electron momentum densities computed using linear combination of atomic orbitals (LCAO) with density functional theory (DFT) and the hybridization of Harmee-Fock and DFT (WC1LYP scheme). It observed that hybrid scheme WC1LYP provides a better agreement with the experimental data than other approximations of exchange-correlation (with generalized gradient approximation like PBESoI, SOGGA and local density approximation like LDAPZ) as considered in the present work. In addition, the energy bands and density of states have been reported using LCAO-WC1LYP scheme. The WC1LYP hybrid method confirms wide band gap semiconducting nature of tetragonal BaTiO3. Further, a relative nature of bonding among CaTiO3, SrTiO3 and BaTiO3 has also been discussed using equal-valence-electron-density profiles and Mulliken's population analysis which predict a trend of increasing iconicity in the order CaTiO3 -> BaTiO3 -> SrTiO3.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据