Crystal and magnetic structure of

Effect of Hydrogenation on the Electronic Structure of HoNiSn - Ab Initio Calculations

“…The calculated total (spin and orbital) moment of holmium is 8.93 µ B and 8.59 µ B for orthorhombic and hexagonal structure, respectively. This values are close to the experimental ones [2].…”

“…The self-consistent criterion was equal to 10 −8 Ry for the total energy. The calculations were performed for the experimental values of the lattice parameters (Table I) [1,2]. The HoNiSn crystallizes into orthorhombic TiNiSn-type structure ( Fig.…”

“…2). The effect of hydrogenation of HoNiSn was studied experimentally recently by Yartys et al [1], Szytula et al [2] and Yakinthos et al [3]. The volume contraction is connected to the instability of the TiNiSi structure with respect to insertion of interstitial atoms and leads to transformation to the ZrNiAl-type structure.…”

“…The volume contraction is connected to the instability of the TiNiSi structure with respect to insertion of interstitial atoms and leads to transformation to the ZrNiAl-type structure. The neutron diffraction measurements [2] have shown that deuterium atoms occupied the tetrahedral 4h Ho 3 Ni sites. The Ho magnetic moment in HoNiSn was estimated as 8.27 µ B , however in HoNiSnD 0.67 its value was reduced to 5.36 µ B .…”

“…The experimental study of HoNiSnD alloys [1][2][3][4] have shown that deuterium absorption leads to contraction of volume of 0.64%. Such contraction was associated with structural phase transition from orthorhombic TiNiSi--type structure (space group P nma, No.…”