MoP3SiO11: A4d3honeycomb antiferromagnet with disconnected octahedra,Physical Review B

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MoP3SiO11: A4d3honeycomb antiferromagnet with disconnected octahedra
Physical Review B ( IF 3.2 ) Pub Date : 2021-09-22 , DOI: 10.1103/physrevb.104.094428
Danis I. Badrtdinov ₁ , Lei Ding _{2,

3} , Clemens Ritter ₄ , Jan Hembacher ₅ , Niyaz Ahmed _{5,

6} , Yurii Skourski ₇ , Alexander A. Tsirlin _{1,

5}

Affiliation

We report the crystal structure and magnetic behavior of the

4 d^{3}

spin-

3 / 2

silicophosphate

Mo P_{3} Si O_{11}

studied by high-resolution synchrotron x-ray diffraction, neutron diffraction, thermodynamic measurements, and ab initio band-structure calculations. Our data revise the crystallographic symmetry of this compound and establish its rhombohedral space group (

R \bar{3} c

) along with the geometrically perfect honeycomb lattice of the

{Mo}^{3 +}

ions residing in disconnected

Mo O_{6}

octahedra. Long-range antiferromagnetic order with the propagation vector

k = 0

observed below

T_{N} = 6.8

K is a combined effect of the nearest-neighbor in-plane exchange coupling

J ≃ 2.6

K, easy-plane single-ion anisotropy

D ≃ 2.2

K, and a weak interlayer coupling

J_{c} ≃ 0.8

K. The 12% reduction in the ordered magnetic moment of the

{Mo}^{3 +}

ions and the magnon gap of

Δ ≃ 7

K induced by the single-ion anisotropy further illustrate the impact of spin-orbit coupling on the magnetism. Our analysis puts forward single-ion anisotropy as an important ingredient of