Calculations for antiferrodistortive phase of SrTiO3perovskite: hybrid density functional study
نویسندگان
چکیده
منابع مشابه
Calculations for antiferrodistortive phase of SrTiO3 perovskite: hybrid density functional study
The electronic and atomic structure of SrTiO3 crystals below the antiferrodistortive phase transition observed at 105 K is calculated using the hybrid B3PW functional as implemented in the ab initio CRYSTAL-2003 computer code. Such a combination of non-local exchange and correlation permits the calculation for the first time of the TiO6 octahedron rotational angle and the ratio c/a of tetragona...
متن کاملDensity Functional Theory Calculations of Functionalized Carbon Nanotubes with Metformin as Vehicles for Drug Delivery
Drug delivery by nanomaterials is an active emergent research area and CNTs draws considerable potential application owing to its unique quasi one-dimensional structure and electronic properties. Single walled carbon nanotubes and carbon fullerenes can be used in drug delivery due to their mechanical and chemical stability. The past few years, increasing attention by several reputed groups has ...
متن کاملA standard grid for density functional calculations
An efficient and reasonably accurate grid, designated SG-1, is proposed for use in density functional calculations. Defined for all atoms from H to Ar, SC&I is recommended as a standard grid, analogous to the various standard basis sets which are used in contemporary quantum chemistry. In calculations on systems of moderate size, the differences between SCI and very large grids are of the order...
متن کاملRelativistic density functional calculations for Pt2.
First full-relativistic density functional calculations with the extension of the spin-polarization functional for the relativistic density functional theory in their collinear and noncollinear form are presented here for the molecular system Pt2. The agreement with experiment is very good.
متن کاملConvergence of density and hybrid functional defect calculations for compound semiconductors
Haowei Peng,1 David O. Scanlon,2,3 Vladan Stevanovic,1,4 Julien Vidal,5 Graeme W. Watson,6 and Stephan Lany1 1National Renewable Energy Laboratory, Golden, Colorado 80401, USA 2University College London, Kathleen Lonsdale Materials Chemistry, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, United Kingdom 3Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campu...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Physics: Condensed Matter
سال: 2006
ISSN: 0953-8984,1361-648X
DOI: 10.1088/0953-8984/18/20/009