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Ab initio Calculation of Quasi-Equilibrium Microcracks in Cubic Boron Nitride

100%

Góra D., Parlinski K.

Acta Physica Polonica A

2002

vol. 102

issue 3

437-442

A crack in cubic boron nitride crystal was simulated within the ab initio density-functional theory. The lattice constant, critical stress intensity factor K_c, which describes crack creation stress, and fracture surface energy Γ were calculated from the elongated 2×6×1 supercell and these quantities agree quite well with the experimental data. We conclude that density-functional theory can be used to estimate crack's material constants.

Stripe Phases in the Hubbard Model

81%

Góra D., Rościszewski K., Oleś A.

Acta Physica Polonica A

2000

vol. 97

issue 1

225-228

We investigate the magnetic and charge ordering in the stripe phases obtained while using correlated wave functions for finite 8×8 clusters described by the Hubbard model with extended hopping. Nonmagnetic vertical (01) site-centered domain walls and (11) bond-centered stripes are found for the parameters of La_{2-x}Sr_{x}CuO_{4} and YBa_{2}Cu_{3}O_{6+x}, respectively, at doping δ=1/8. The obtained half-filled domain nonmagnetic walls reproduce the maxima observed in neutron scattering for La_{2-x}Sr_{x}CuO_{4}.

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2 Acta Physica Polonica A

1 2002

1 2000

2 Góra D.

1 Oleś A.

1 Parlinski K.

1 Rościszewski K.

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Ab initio Calculation of Quasi-Equilibrium Microcracks in Cubic Boron Nitride

Stripe Phases in the Hubbard Model