Zobrazeno 1 - 10
of 199
pro vyhledávání: '"Sepliarsky A"'
Recently, the possibility of a low-temperature non-cubic phase in BaZrO$_3$ has generated engaging discussions about its true ground state and the consequences on its physical properties. In this paper, we investigate the microscopic behavior of the
Externí odkaz:
http://arxiv.org/abs/2212.03924
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature R3c ferroele
Externí odkaz:
http://arxiv.org/abs/1411.1777
Publikováno v:
In Journal of Alloys and Compounds 15 November 2019 809
Autor:
Sepliarsky, M., Cohen, R. E.
Publikováno v:
J. Phys.: Condens. Matter 23 (2011) 435902
We have performed molecular dynamics simulations using a shell model potential developed by fitting first principles results to describe the behavior of the relaxor-ferroelectric (1-x)PbMg1/3Nb2/3O3-xPbTiO3 (PMN-xPT) as function of concentration and
Externí odkaz:
http://arxiv.org/abs/1110.4627
We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen form of t
Externí odkaz:
http://arxiv.org/abs/1110.1040
Autor:
Stachiotti, M. G., Sepliarsky, M.
We report from first-principles-based atomistic simulations that ferroelectricity can be sustained in PbTiO3 nanoparticles of only a few lattice constants in size as a result of a toroidal ordering. We found that size-induced topological transformati
Externí odkaz:
http://arxiv.org/abs/1103.0441
Autor:
Sepliarsky, M., Cohen, R. E.
We have applied a shell model potential developed by fitting first principle results to describe the behavior of the relaxor-ferroelectric PMN-xPT as function of concentration. The solid solution exhibits three regions with different characteristics
Externí odkaz:
http://arxiv.org/abs/0911.5306
The phase transition sequence of SrBi$_2$Ta$_2$O$_9$ is investigated using a shell model with parameters fitted to first-principles calculations. We show that the complex interplay between polar and nonpolar instabilities leads to the presence of two
Externí odkaz:
http://arxiv.org/abs/0812.2175
Interface effects on the ferroelectric behavior of PbTiO$_3$ ultrathin films deposited on SrTiO$_3$ substrate are investigated using an interatomic potential approach with parameters fitted to first-principles calculations. We find that the correlati
Externí odkaz:
http://arxiv.org/abs/cond-mat/0601123
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes properly the surf
Externí odkaz:
http://arxiv.org/abs/cond-mat/0503524