Zobrazeno 1 - 10
of 361
pro vyhledávání: '"COCKAYNE, E. A."'
Publikováno v:
In Polyhedron 15 May 2021 200
Autor:
Rumaiz, Abdul K., Woicik, J. C., Cockayne, E., Lin, H. Y., Jaffari, G. Hassnain, Shah, S. Ismat
We have determined the electronic and atomic structure of N doped TiO2 using a combination of hard x-ray photoelectron spectroscopy (HAXPES) and first- principles density functional theory calculations. Our results reveal that N doping of TiO2 leads
Externí odkaz:
http://arxiv.org/abs/0911.3455
Autor:
Ganesh, P., Cockayne, E., Ahart, M., Cohen, R. E., Burton, B., Hemley, R. J., Ren, Yang, Yang, Wenge, Ye, Z-G
High-pressure and variable temperature single crystal synchrotron X-ray measurements combined with first-principles based molecular dynamics simulations study diffuse scattering in the relaxor ferroelectric system PSN (PbSc$_{1/2}$Nb$_{1/2}$O$_3$). C
Externí odkaz:
http://arxiv.org/abs/0908.2373
Autor:
Prosandeev, S. A., Cockayne, E., Burton, B. P., Kamba, S., Petzelt, J., Yuzyuk, Yu., Katiyar, R. S., Vakhrushev, S. B.
Lattice dynamics for five ordered PMN supercells were calculated from first principles by the frozen phonon method. Maximal symmetries of all supercells are reduced by structural instabilities. Lattice modes corresponding to these instabilities, equi
Externí odkaz:
http://arxiv.org/abs/cond-mat/0404349
Solid solutions of KTaO$_{3}$ and KNbO$_{3}$ (KTN) exhibit unusual dielectric properties at ferroelectric phase transitions, which are usually associated with a Nb instability that is often explained by the large Nb dynamical charge in oxides. Using
Externí odkaz:
http://arxiv.org/abs/cond-mat/0401039
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice modes corresp
Externí odkaz:
http://arxiv.org/abs/cond-mat/0303015
K$_{1-x}$Li$_{x}$TaO$_3$ (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large displacements of Li-ions from ideal perovskite A-site positions. First-principles calculations for KLT supercells were used to investi
Externí odkaz:
http://arxiv.org/abs/cond-mat/0212554
Autor:
Mihalkovič, M., Al-Lehyani, I., Cockayne, E., Henley, C. L., Moghadam, N., Moriarty, J. A., Wang, Y., Widom, M.
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure of a decag
Externí odkaz:
http://arxiv.org/abs/cond-mat/0102085
The full phonon dispersion relations of lead titanate and lead zirconate in the cubic perovskite structure are computed using first-principles variational density-functional perturbation theory, with ab initio pseudopotentials and a plane-wave basis
Externí odkaz:
http://arxiv.org/abs/cond-mat/9901246
Autor:
Cockayne, E. A.
Publikováno v:
Biometrika, 1940 Mar 01. 31(3/4), 287-294.
Externí odkaz:
https://www.jstor.org/stable/2332610