D. L. Novikov

Ternary site preference energies, size misfits and solid solution hardening in NiAl and FeAl

The electronic structure of NiAl and FeAl doped with Ti, V, Cr, Mn, Fe, Co, Y, La and Zr additions in both sublattices has been investigated with the local density linear muffin-tin orbital (LMTO) method. The peculiarities of chemical bonding for both undoped and with some ternary additions in NiAl and FeAl were analyzed using the LMTO-Green function method. The preferred sites for ternary additions were found and the sensitivity of site preference energies to crystal relaxation effects was investigated. It was shown that the relaxation has an elastic nature and the values of size misfit parameters for substitutional impurities were estimated. The experimental data concerning solid solution hardening were reanalyzed and the additional contributions to hardening besides the conventional size misfit mechanism were shown to be of importance for Ti ternary additions.

Applications of the generalized gradient approximation to ferroelectric perovskites

The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter

Solids under Pressure. Ab Initio Theory

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First-principles study of 4d solute diffusion in nickel

, which is associated to the degree of localization of the exchange-correlation hole. A study of structural and dynamical properties of four selected ferroelectric perovskites is presented. The originally proposed value of

First-principles theory of magnetoelastic coupling and magnetic anisotropy strain dependence in ultrathin Co films on Cu(001)

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Relativistic theory of magnetoelastic coupling and magnetic surface anisotropy: Co/Cu(0 0 1)

=0.804 %(best suited for atoms and molecules) works well for some solids, whereas for the ABO

Structural and vibronic properties of perovskites studied by using the Perdew–Burke–Ernzerhof GGA

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First-principles total-energy calculations for planar shear and cleavage decohesion processes in B2-ordered NiAl and FeAl

perovskites it must be decreased in order to predict equilibrium lattice parameters in good agreement with experiments. The effects on the structural instabilities and zone center phonon modes are examined. The need of varying

ELECTRONIC PROPERTIES OF TI3SIC2-BASED SOLID SOLUTIONS

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Relativistic spin-polarized theory of magnetoelastic coupling and magnetic anisotropy strain dependence: Application to Co/Cu(001)

from one system to another reflects the fact that the localization of the exchange-correlation hole is system dependent, and the sensitivity of the structural properties to its actual value illustrates the necessity of finding a universal function for