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Importance of Correlation Effects in hcp Iron Revealed by a Pressure-Induced Electronic Topological Transition. Dong, Z.; Schönecker, S.; Li, W.; Chen, D.; Vitos, L. Thermal spin fluctuations in CoCrFeMnNi high entropy alloy. Are the parameters of the hcp structure, with two atoms at fractional coordinates, and (0,2/3,1/2). The Brillouin zone sampling is carried out utilizing 900 k-points in the irreducible a part of the BZ. Feature Papers symbolize essentially the most superior research with significant potential for high influence within the field. Feature Papers are submitted upon particular person invitation or recommendation by the scientific editors and bear peer evaluate previous to publication.
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It is shown that the equilibrium c/a ratio in experiments barely increases as the WS radius increases, as indicated by the right-pointing and left-pointing triangles. This suggests that the extrapolation presents a great estimate for hcp Fe. Our theoretical value denoted by FS decreases with rising WS radius, which is in good settlement with the earlier calculations . On the opposite hand, the values calculated from the method that comes with the LSF scheme increases in a parabolic method with increasing WS radius.
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First, we repair the magnetic second at a relentless value (corresponding to the equilibrium c/a within the LSF scheme, see inset in Figure 5) for all c/a ratios and observe its results on the equilibrium c/a. Then, we differ the scale of the magnetic second from zero to three.0 μB and see how the equilibrium c/a adjustments. These two steps can be considered a reasonably complete image for the magnetic moment results on the equilibrium c/a. Figure 5 exhibits that the minimum of the total energy curve moves in direction of bigger c/a values once we fix the magnetic second.