Microscopic magnetic modeling for the $S$=1/2 alternating chain compounds Na$_3$Cu$_2$SbO$_6$ and Na$_2$Cu$_2$TeO$_6$

M. Schmitt; O. Janson; S. Golbs; M. Schmidt; W. Schnelle; J. Richter; H. Rosner

doi:10.1103/PhysRevB.89.174403

paper

Microscopic magnetic modeling for the $S$ =1/2 alternating chain compounds Na $_{3}$ Cu $_{2}$ SbO $_{6}$ and Na $_{2}$ Cu $_{2}$ TeO $_{6}$

arXiv:1402.1091 · doi:10.1103/PhysRevB.89.174403

Abstract

The spin-1/2 alternating Heisenberg chain system Na $_{3}$ Cu $_{2}$ SbO $_{6}$ features two relevant exchange couplings: $J_{1 a}$ within the structural Cu $_{2}$ O $_{6}$ dimers and $J_{1 b}$ between the dimers. Motivated by the controversially discussed nature of $J_{1 a}$ , we perform extensive density-functional-theory (DFT) calculations, including DFT+ $U$ and hybrid functionals. Fits to the experimental magnetic susceptibility using high-temperature series expansions and quantum Monte Carlo simulations yield the optimal parameters $J_{1 a}$ = $-$ 217 K and $J_{1 b}$ = 174 K with the alternation ratio $α = J_{1 a} / J_{1 b} ≃$ $-$ 1.25. For the closely related system Na $_{2}$ Cu $_{2}$ TeO $_{6}$ , DFT yields substantially enhanced $J_{1 b}$ , but weaker $J_{1 a}$ . The comparative analysis renders the buckling of the chains as the key parameter altering the magnetic coupling regime. Numerical simulation of the dispersion relations of the alternating chain model clarify why both antiferromagnetic and ferrromagnetic $J_{1 a}$ can reproduce the experimental magnetic susceptibility data.

published version: 11 pages, 8 figures, 5 tables + Supplemental material

Microscopic magnetic modeling for the $S$ =1/2 alternating chain compounds Na $_{3}$ Cu $_{2}$ SbO $_{6}$ and Na $_{2}$ Cu $_{2}$ TeO $_{6}$

Abstract

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Cited by in corpus (17)

Microscopic magnetic modeling for the S=1/2 alternating chain compounds Na3​Cu2​SbO6​ and Na2​Cu2​TeO6​

Abstract

References in corpus (11)

Cited by in corpus (17)

Microscopic magnetic modeling for the $S$ =1/2 alternating chain compounds Na $_{3}$ Cu $_{2}$ SbO $_{6}$ and Na $_{2}$ Cu $_{2}$ TeO $_{6}$