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Pressure-Induced Structural Phase Transition in CeNi: X-ray and Neutron Scattering Studies and First-Principles Calculations

The pressure-induced structural phase transition in the intermediate-valence compound CeNi has been investigated by x-ray and neutron powder diffraction techniques. It is shown that the structure of the pressure-induced CeNi phase (phases) can be described in terms of the Pnma space group. Equations of state for CeNi on both sides of the phase transition are derived and an approximate P-T phase diagram is suggested for P<8 GPa and T<300 K. The observed Cmcm→Pnma structural transition is then analyzed using density functional theory calculations, which successfully reproduce the ground state volume, the phase transition pressure, and the volume collapse associated with the phase transition.

36 MATERIALS SCIENCE↗

Local Jahn-Teller distortions and orbital ordering in Ba 3 Cu 1+x Sb 2-x O 9 investigated by neutron scattering

In this study, a spin-orbital quantum liquid state is theoretically proposed in the honeycomb lattice of Ba 3 CuSb 2 O 9 , enabled by dynamic short-range correlations between the spin and orbital degrees of freedom. Using neutron diffraction, the local atomic structure of Ba 3 Cu 1+x Sb 2-x O 9 at x = 0 and 0.1 is obtained via the pair density function analysis. The results indicate that both compositions exhibit local Jahn-Teller (JT) distortions with the elongated CuO 3 octahedral configuration. In Ba 3 Cu 1.1 Sb 1.9 O 9 , JT ordering of the distorted CuO 3 octahedra gives rise to the orthorhombic symmetry with ferro-orbital order. On the other hand, in Ba 3 CuSb 2 O 9 , even though the CuO 3 octahedra are JT distorted, there is no long-range ordering hence the symmetry is hexagonal. Furthermore, the local singlet excitation at 5.8 meV observed in Ba 3 CuSb 2 O 9 below 50 K is absent in Ba 3 Cu 1.1 Sb 1.9 O 9 . Instead, an excitation at 2.5 meV is observed in the latter, which is likely associated with short-range spin order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Polarized neutron scattering study of the multiple order parameter system NdB 4 [Polarized neutron scattering study on multiple order parameter system NdB 4 ]

Neutron polarization analysis has been carried out in order to clarify the magnetic structures of multiple order parameter f-electron system NdB 4 . We confirmed the noncollinear “all-in all-out” structure (Γ 4 ) of the in-plane moment, which is in good agreement with our previous neutron powder diffraction study. We found that the magnetic moment along the c-axis m c showed diagonally antiferromagnetic structure (Γ 10 ), inconsistent with previously reported “vortex” structure (Γ 2 ). The microscopic mixture of these two structures with → q 0 =(0,0,0) appears in phase II and remains stable in phases III and IV, where an incommensurate modulation coexists. The unusual magnetic ordering is phenomenologically understood via Landau theory with the primary order parameter Γ 4 coupled with higher-order secondary order parameter Γ 10 . The magnetic moments were estimated to be 1.8 ± 0.2 and 0.2 ± 0.05μ B at T = 7.5K for Γ 4 and Γ 10 , respectively. We also found a long-period incommensurate modulation of the → q 1 =(0,0,1/2) antiferromagnetic structure of mc with the propagation → q s1 =(0.14,0.14,0.1) and → q s2 =(0.2,0,0.1) in phase III and IV, respectively. The amplitude of sinusoidal modulation was about m c =1.0 ± 0.2μ B at T=1.5 K. The local (0,0,1/2) structure consists of in-plane ferromagnetic and out-of-plane antiferromagnetic coupling of m c , opposite to the coexisting Γ 10 . The mc of Γ 10 is significantly enhanced up to 0.6μ B at T=1.5 K, which is accompanied by the incommensurate modulations. As a result, the Landau phenomenological approach indicates that the higher-order magnetic and/or multipole interactions based on the pseudoquartet f-electron state play important roles.

36 MATERIALS SCIENCE↗