The configuration of multiple hydrogen atoms trapped in a tungsten monovacancy is investigated using first-principles calculations. Unlike previous computational studies, which have reported that hydrogen in bcc metal monovacancies occupies octahedral interstitial sites, it is found that the stable sites shift toward tetrahedral interstitial sites as the number of hydrogen atoms increases. As a result, a maximum of twelve hydrogen atoms can become trapped in a tungsten monovacancy.
Fast and slow magnetosonic shock formation is presented for stationary and axisymmetric magnetohydrodynamical (MHD) accretion flows onto a black hole. The shocked black hole accretion solution must pass through magnetosonic points at some locations outside and inside the shock location. We analyze critical conditions at the magnetosonic points and the shock conditions. Then, we show the restrictions on the flow parameters for strong shocks. We also show that a very hot shocked plasma is obtained for a very high-energy inflow with small number density. Such a MHD shock can appear very close to the event horizon, and can be expected as a source of high-energy emissions. Examples of shocked MHD accretion flows are presented in the Schwarzschild case.
First-principles total-energy calculations have been performed for the hypothetical case of x = 1 in Mn 2¹x X x Sb (X = Co and Cu) for several magnetic states, using the full-potential linearized augmented plane wave method based on the generalized gradient approximation. The calculated total energy indicates that the Co (Cu) atom prefers the site Mn(I) to the site Mn(II) (Mn(II) to Mn(I)). This result of Co is consistent with the available neutron diffraction experiment. For CoMnSb where Co occupies the site Mn(I), the change of lattice constants (a and c) and c/a from AF2 to F is in good agreement with experimental trends. Our results indicate that the optimization of the ratio c/a (lattice distortion) is crucial to determine the most stable magnetic state and that the optimization of the atomic positions of the sites Mn(II) and Sb is also crucial.
The electronic and magnetic properties of Mn 2 Sb 1¹x As x (where x ¼ 0; 0:5; 1) are investigated from first-principles total-energy calculations. The predicted magnetic ground states (ferrimagnetism for x = 0 and antiferromagnetism for x = 1) are in agreement with experimental observations; however, this is not the case for x = 0.5. Here, it is found that the artificial change of the surrounding atoms of Mn stabilizes the antiferromagnetism. A similar change stabilizes ferrimagnetism (antiferromagnetism) for x = 1 (x = 0). These results indicate that the environment around the Mn atoms plays a very important role in the stabilization of antiferromagnetism in the Mn 2 Sb 1¹x As x system. In addition, an analysis of the sign of an effective exchange interaction as a function of the distance between the Mn atoms is performed.
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