356 research outputs found
First-principles study of the magnetic ground state in kagome francisites Cu3Bi(SeO3)2O2X (X=Cl, Br)
We explore magnetic behavior of kagome francisites Cu3Bi(SeO3)2O2X (X = Cl
and Br) using first-principles calculations. To this end, we propose an
approach based on the Hubbard model in the Wannier functions basis constructed
on the level of local-density approximation (LDA). The ground-state spin
configuration is determined by a Hartree-Fock solution of the Hubbard model
both in zero magnetic field and in applied magnetic fields. Additionally,
parameters of an effective spin Hamiltonian are obtained by taking into account
the hybridization effects and spin-orbit coupling. We show that only the former
approach, the Hartree-Fock solution of the Hubbard model, allows for a complete
description of the anisotropic magnetization process. While our calculations
confirm that the canted zero-field ground state arises from a competition
between ferromagnetic nearest-neighbor and antiferromagnetic
next-nearest-neighbor couplings in the kagome planes, weaker anisotropic terms
are crucial for fixing spin directions and for the overall magnetization
process. We thus show that the Hartree-Fock solution of an electronic
Hamiltonian is a viable alternative to the analysis of effective spin
Hamiltonians when a magnetic ground state and effects of external field are
considered
Wannier functions and exchange integrals: The example of LiCuO
Starting from a single band Hubbard model in the Wannier function basis, we
revisit the problem of the ligand contribution to exchange and derive explicit
formulae for the exchange integrals in metal oxide compounds in terms of atomic
parameters that can be calculated with constrained LDA and LDA+U. The analysis
is applied to the investigation of the isotropic exchange interactions of
LiCuO, a compound where the Cu-O-Cu angle of the dominant exchange
path is close to 90. Our results show that the magnetic moments are
localized in Wannier orbitals which have strong contribution from oxygen atomic
orbitals, leading to exchange integrals that considerably differ from the
estimates based on kinetic exchange only. Using LSDA+U approach, we also
perform a direct {\it ab-initio} determination of the exchange integrals
LiCuO. The results agree well with those obtained from the Wannier
function approach, a clear indication that this modelization captures the
essential physics of exchange. A comparison with experimental results is also
included, with the conclusion that a very precise determination of the Wannier
function is crucial to reach quantitative estimates.Comment: 8 pages, 8 figure
Thermodynamic evidence of fractionalized excitations in {\alpha}-RuCl3
Fractionalized excitations are of considerable interest in recent
condensed-matter physics. Fractionalization of the spin degrees of freedom into
localized and itinerant Majorana fermions are predicted for the Kitaev spin
liquid, an exactly solvable model with bond-dependent interactions on a
two-dimensional honeycomb lattice. As function of temperature, theory predicts
a characteristic two-peak structure of the heat capacity as fingerprint of
these excitations. Here we report on detailed heat-capacity experiments as
function of temperature and magnetic field in high-quality single crystals of
{\alpha}-RuCl3 and undertook considerable efforts to determine the exact phonon
background. We measured single-crystalline RhCl3 as non-magnetic reference and
performed ab-initio calculations of the phonon density of states for both
compounds. These ab-initio calculations document that the intrinsic phonon
contribution to the heat capacity cannot be obtained by a simple rescaling of
the nonmagnetic reference using differences in the atomic masses. Sizable
renormalization is required even for non-magnetic RhCl3 with its minute
difference from the title compound. In {\alpha}-RuCl3 in zero magnetic field,
excess heat capacity exists at temperatures well above the onset of magnetic
order. In external magnetic fields far beyond quantum criticality, when
long-range magnetic order is fully suppressed, the excess heat capacity
exhibits the characteristic two-peak structure. In zero field, the lower peak
just appears at temperatures around the onset of magnetic order and seems to be
connected with canonical spin degrees of freedom. At higher fields, beyond the
critical field, this peak is shifted to 10 K. The high-temperature peak located
around 50 K is hardly influenced by external magnetic fields, carries the
predicted amount of entropy, R/2 ln2, and may resemble remnants of Kitaev
physics
Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: CF and CH
According to the Lieb's theorem the ferromagnetic interaction in
graphene-based materials with bipartite lattice is a result of disbalance
between the number of sites available for electrons in different
sublattices. Here, we report on another mechanism of the ferromagnetism in
functionalized graphene that is the direct exchange interaction between spin
orbitals. By the example of the single-side semihydrogenated (CH) and
semifluorinated (CF) graphene we show that such a coupling can partially or
even fully compensate antiferromagnetic character of indirect exchange
interactions reported earlier [Phys. Rev. B {\bf 88}, 081405(R) (2013)]. As a
result, CH is found to be a two-dimensional material with the isotropic
ferromagnetic interaction and negligibly small magnetic anisotropy, which
prevents the formation of the long-range magnetic order at finite temperature
in accordance with the Mermin-Wagner theorem. This gives a rare example of a
system where direct exchange interactions play a crucial role in determining a
magnetic structure. In turn, CF is found to be at the threshold of the
antiferromagnetic-ferromagnetic instability, which in combination with the
Dzyaloshinskii-Moriya interaction can lead to a skyrmion state.Comment: 10 page
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