Domain walls of ferroelectric BaTiO3 within the Ginzburg-Landau-Devonshire phenomenological model

Mechanically compatible and electrically neutral domain walls in tetragonal, orthorhombic and rhombohedral ferroelectric phases of BaTiO3 are systematically investigated in the framework of the phenomenological Ginzburg-Landau-Devonshire (GLD) model with parameters of Ref. [Hlinka and Marton, Phys. Rev. 74, 104104 (2006)]. Polarization and strain profiles within domain walls are calculated numerically and within an approximation leading to the quasi-one-dimensional analytic solutions applied previously to the ferroelectric walls of the tetragonal phase [W. Cao and L.E. Cross, Phys. Rev. 44, 5 (1991)]. Domain wall thicknesses and energy densities are estimated for all mechanically compatible and electrically neutral domain wall species in the entire temperature range of ferroelectric phases. The model suggests that the lowest energy walls in the orthorhombic phase of BaTiO3 are the 90-degree and 60-degree walls. In the rhombohedral phase, the lowest energy walls are the 71-degree and 109-degree walls. All these ferroelastic walls have thickness below 1 nm except for the 90-degree wall in the tetragonal phase and the 60-degree S-wall in the orthorhombic phase, for which the larger thickness of the order of 5 nm was found. The antiparallel walls of the rhombohedral phase have largest energy and thus they are unlikely to occur. The calculation indicates that the lowest energy structure of the 109-degree wall and few other domain walls in the orthorhombic and rhombohedral phases resemble Bloch-like walls known from magnetism.Comment: 12 pages, 9 figure

Size effects in the thin films of order - disorder ferroelectrics subject to the depolarization field

The films of order-disorder type ferroelectrics were considered in the mean field approximation taking into account depolarization field. It was shown that size effects in this system could be described on the base of bulk system equation of state with Curie temperature dependent on the film thickness. The critical size hc and critical temperature Tc of phase transition from ferroelectric to paraelectric phase was calculated allowing for the depolarization field contribution. The comparison of the polarization dependence on the film thickness, temperature and electric field for the films of order-disorder and displacement type ferroelectrics is performed. In particular it was shown that all the dipoles become ordered at T=0 independently on the film thickness for h>hc contrary to the displacement type ferroelectrics. Critical thickness appeared larger and polarization distribution sharper for the displacement type ferroelectrics than for order-disorder type ferroelectrics.Comment: 7 pages, 4 figures, 1 tabl

Comment on ``Elastic Stabilization of a Single-Domain Ferroelectric State in Nanoscale Capacitors and Tunnel Junctions" [N.A. Pertsev and H. Kohlstedt, Phys. Rev. Lett. 98, 257603 (2007).]

In a recent Letter [N.A. Pertsev and H. Kohlstedt, Phys. Rev. Lett. 98, 257603 (2007)] the authors claim that "even nanoscale capacitors and tunnel junctions may have out of plane polarization sufficient for memory applications." Here we show in an elementary way that this conclusion is not substantiated by their calculations and that they should have come to the opposite conclusion within their approximations.Comment: 2 pages, no figure

Biological Evaluation of 3-Aminoisoquinolin-1(2H)-one Derivatives as Potential Anticancer Agents

Anticancer activity of a series of 3-(hetaryl/aryl)amino substituted isoquinolin-1(2H)-ones has been studied within the international scientific program “NCI-60 Human Tumor Cell Lines Screen”. Screening was performed in vitro on 60 cell lines of lungs, kidneys, CNS, ovaries, prostate, and breast cancer, epithelial cancer, leukemia, and melanoma. The most effective compounds were those with thiazolyl or pyrazolyl substituent at 3-amino group and had no substituents at C(4) of the isoquinoline cycle. We identified a new lead compound, 3-(1,3-thiazol-2-ylamino)isoquinolin-1(2H)-one 12, which effectively prevents tumor cell growth (average lg GI50 = -5.18, lg TGI = -4.1, lg LC50 > -4.0) with good selectivity

Magnetic Moment Softening and Domain Wall Resistance in Ni Nanowires

Magnetic moments in atomic scale domain walls formed in nanoconstrictions and nanowires are softened which affects dramatically the domain wall resistance. We perform ab initio calculations of the electronic structure and conductance of atomic-size Ni nanowires with domain walls only a few atomic lattice constants wide. We show that the hybridization between noncollinear spin states leads to a reduction of the magnetic moments in the domain wall. This magnetic moment softening strongly enhances the domain wall resistance due to scattering produced by the local perturbation of the electronic potential.Comment: 4 pages, 5 figure

Time-resolved Visualization of Laser Beam Melting of Silica Glass Powder

AbstractSilica glass is an inorganic dielectric material that can be used for laser beam melting without cracking. However, the extremely high viscosity makes consolidation of powder very slow. To study the dynamics of consolidation, a 10.6μm laser beam was directed on the powder layer deposited on the solid substrate of the same material. The laser-interaction zone was lighted with green laser and filmed with a high-speed camera at 6000 fps. The process develops steadily. Neither fluctuation nor droplets are observed. An expanding consolidation zone is observed. Viscous merging of softened powder particles is supposed to be the principal mechanism of consolidation. Mathematical model based on this mechanism confirms formation of the consolidated zone in the center. Both the experiment and the model indicate that consolidation looks like propagation of a sharp front. Comparison of the experiments and the calculations estimates the consolidation front temperature of about 1800-1900K

Correlation Between Structure And C-Afm Contrast Of 180-Degree Domain Walls In Rhombohedral Bati03

Using Landau-Ginzburg-Devonshire theory we describe 180-degree domain wall structure, intrinsic energy and carrier accumulation in rhombohedral phase of BaTiO3 as a function of the wall orientation and flexoelectric coupling strength. Two types of domain wall structures (phases of the wall) exist depending on the wall orientation. The low-energy 'achiral' phase occurs in the vicinity of the {110} wall orientation and has odd polarization profile invariant with respect to inversion about the wall center. The second 'chiral' phase occurs around {211} wall orientations and corresponds to mixed parity domain walls that may be of left-handed or right-handed chirality. The transformation between the phases is abrupt, accompanied with 20-30% change of the domain wall thickness and can happen at fixed wall orientation with temperature change. We suggest that the phase transition may be detected through domain wall thickness change or by c-AFM. The structure of the domain wall is correlated to its conductivity through polarization component normal to the domain wall, which causes free carriers accumulation. Depending on the temperature and flexoelectric coupling strength relative conductivity of the wall becomes at least one order of magnitude higher than in the single-domain region, creating c-AFM contrast enhancement pronounced and detectable.Comment: 31 pages, 10 figures, Supplementary material