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- Cardias, Ramon, 1990-, et al.
(författare)
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First-principles Dzyaloshinskii-Moryia interaction in a non-collinear framework
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- Including dierent terms in the spin-Hamiltonian, we have derived an expression for theDzyaloshinskii-Moryia vector interaction (DMI) where all the three components of the vector canbe calculated independently of the magnetic conguration. Here, we have chosen the Cr triangulartrimer on Au(111) and Mn triangular trimes on Ag(111) and Au(111) surfaces to study the implementationof the derived DMI into the RS-LMTO-ASA method. Our results have shown thatthe DMI value (module and direction) is drastically dierent for collinear and non-collinear states.Based on relation between the spin and charge currents owing in the system and the non-collinearmagnetic conguration of the triangular trimer, we argued that the drastic change between the DMIcalculated considering a collinear and a non-collinear magnetic conguration can be explained bythe mechanism behind the spin and charge currents owing through the atoms when the spins arealigned in a non-collinear fashion.
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- Carvalho de Melo Rodrigues, Debora, et al.
(författare)
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Prediction of a Larger Local Magnetic Anisotropy in Permalloy
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- By means of relativistic, first principles calculations, we investigate the microscopic origin of the vanishingly low magnetic anisotropy of Permalloy. Analyzing the local magnetic anisotropy of these alloys, we find that it can be several orders of magnitude larger than that of the bulk sample, and at least one order of magnitude larger than that of Fe or Ni. We discuss these results in terms of local symmetries of the alloy, and point out that an analysis based on perturbation theory has the spin-orbit coupling entering as a second-order term, as opposed to the naively expected fourth order contribution. The relevance for these findings in experiments, e.g. using pump-probe investigations, is discussed, as well as the implications for building effective spin-Hamiltonians of Permalloy.
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- Cricchio, Francesco, 1981-, et al.
(författare)
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Multipolar and orbital ordering in ferro-pnictides
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- The stability of different solutions corresponding to various arrangement of magnetic rank-4 multipoles are evaluated for the ferro-pnictides LaOFeAs, BaFe2As2 and CaFe2As2 compounds. For LaOFeAs, the ground-state solution is identified with a combination of large w4120 and w4120 multipole tensors of the magnetization density which integrates to the correct value of experimental moment. The same procedure is applied to BaFe2As2 and CaFe2 As2 where the lowest energy solution corresponds again to a combination of w4120 and w4120 multipoles, but with a magnetic moment lower than the experimental value. However, for these compounds, our calculated moment constitutes a significant improvement over previous ab-initio calculations that largely overestimate the Fe moment. Moreover for BaFe2As2 and CaFe2As2 , in the total energy curves as function of constrained spin moment, we identify a local minima close to the experimental moment.
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- Cricchio, Francesco, 1981-, et al.
(författare)
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Multipolar magnetic ordering in actinide dioxides from first-principles calculations
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- The LDA+U method and its multipole decomposition are applied to investigate the ground state of the actinide insulators dioxides UO2 , NpO2 and PuO2 . In case of UO2 , an antifer- romagnetic 3-k type ordering of U moments is identified as one of the lowest energy solutions, in agreement with experiments and recent calculations. For NpO2 , a magnetic multipolar 3-k ordering of triakontadipoles, with a zero net magnetic moment on Np atoms, is found to be one of the most stable solutions. This is in agreement with recent investigations that predict the triakontadipoles to be the hidden order parameter in NpO2 . Also in case of the non-magnetic insulator PuO2 , the ground-state is predicted to be described by a multipolar 1-k ordering of triakontadipoles associated with a magnetization density that integrates to zero on Pu sites.
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- Cricchio, Francesco, 1981-, et al.
(författare)
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The role of triakontadipoles in uranium-based magnetic superconductor materials
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Annan publikation (övrigt vetenskapligt/konstnärligt)abstract
- We investigate the ground state of the heavy-fermion actinide compounds UPd2Al3 , UNi2Al3 and UPt3 by means of electronic structure calculations including on-site correlation. The results are analyzed through multipole decomposition. In case of UPd2Al3 and UNi2Al3 we stabilize a solution with an antiferromagnetic arrangement of triakontadipoles with ordering vectors, respectively, q = (0, 0, 1/2 ) and q = ( 1/2 , 0, 1/2 ), whose total magnetic moment agrees with the experimental value. In case of UPt3 we identify a solution with a triakontadipole order whose symmetry is not compatible with the presence of a magnetic moment, in accordance with experiments that detect a very small value of the moment. The Fermi surfaces of the multipole dominated solutions have many common features with those obtained by conventional density functional methods. Finally, for URu2Si2 we are able to stabilize a new solution characterized by a q = (0, 0, 1/2 ) ordering of triakontadipoles and a symmetry that forbids a magnetic moment on uranium site. The Fermi surface of this solution is surprisingly similar to the one of the magnetic AF 1-q case in agreement with recent measurements.
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