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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...
The electronic structure of the tetragonal RMn_{2}Ge_{2} (R = Ca, Y, La, Ba) antiferromagnets is presented using the self-consistent Korringa-Kohn-Rostoker method. According to the neutron refinements, two types of collinear antiferromagnetic structure are taken into account: AF_{1} for YMn_{2}Ge_{2} and AF_{2} for the other compounds. The calculated magnetic moments on Mn: 2.17μ_{B} (YMn_{2}Ge_{2}),...
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