Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
JP Malrieu, R Caballol, CJ Calzado, C De Graaf… - Chemical …, 2014 - ACS Publications
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Kitaev interactions between j= 1/2 moments in honeycomb Na2IrO3 are large and ferromagnetic: insights from ab initio quantum chemistry calculations
Abstract Na 2 IrO 3, a honeycomb 5d 5 oxide, has been recently identified as a potential
realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of …
realization of the Kitaev spin lattice. The basic feature of this spin model is that for each of …
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
CJ Calzado, C Angeli, D Taratiel, R Caballol… - The Journal of …, 2009 - pubs.aip.org
In magnetic coordination compounds and solids the magnetic orbitals are essentially
located on metallic centers but present some delocalization tails on adjacent ligands. Mean …
located on metallic centers but present some delocalization tails on adjacent ligands. Mean …
[HTML][HTML] Strongly frustrated triangular spin lattice emerging from triplet dimer formation in honeycomb Li2IrO3
Iridium oxides with a honeycomb lattice have been identified as platforms for the much
anticipated Kitaev topological spin liquid: the spin-orbit entangled states of Ir4+ in principle …
anticipated Kitaev topological spin liquid: the spin-orbit entangled states of Ir4+ in principle …
Tuning Magnetic Coupling in Thin Films with Epitaxial Strain
We report x-ray resonant magnetic scattering and resonant inelastic x-ray scattering studies
of epitaxially strained Sr 2 IrO 4 thin films. The films were grown on SrTiO 3 and (LaAlO 3) …
of epitaxially strained Sr 2 IrO 4 thin films. The films were grown on SrTiO 3 and (LaAlO 3) …
Magnetic State of Pyrochlore Emerging from Strong Competition of Ligand Distortions and Longer-Range Crystalline Anisotropy
NA Bogdanov, R Maurice, I Rousochatzakis… - Physical review …, 2013 - APS
By many-body quantum-chemical calculations, we investigate the role of two structural
effects—local ligand distortions and the anisotropic Cd-ion coordination—on the magnetic …
effects—local ligand distortions and the anisotropic Cd-ion coordination—on the magnetic …
Metal–Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined …
A Ozarowski, CJ Calzado, RP Sharma… - Inorganic …, 2015 - ACS Publications
The trinuclear [Cu3 (RCOO) 4 (H2TEA) 2] copper (II) complexes, where RCOO–= 2-furoate
(1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2 …
(1), 2-methoxybenzoate (2), and 3-methoxybenzoate (3, 4), as well as dimeric species [Cu2 …
Magnetic Excitations and Electronic Interactions in : A Spin- Square Lattice Heisenberg Antiferromagnet
Sr 2 CuTeO 6 presents an opportunity for exploring low-dimensional magnetism on a square
lattice of S= 1/2 Cu 2+ ions. We employ ab initio multireference configuration interaction …
lattice of S= 1/2 Cu 2+ ions. We employ ab initio multireference configuration interaction …
Mechanism of Basal-Plane Antiferromagnetism in the Spin-Orbit Driven Iridate
VM Katukuri, V Yushankhai, L Siurakshina… - Physical Review X, 2014 - APS
By ab initio many-body quantum chemistry calculations, we determine the strength of the
symmetric anisotropy in the 5 d 5 j≈ 1/2 layered material Ba 2 IrO 4. While the calculated …
symmetric anisotropy in the 5 d 5 j≈ 1/2 layered material Ba 2 IrO 4. While the calculated …
Exchange interactions mediated by nonmagnetic cations in double perovskites
Establishing the physical mechanism governing exchange interactions is fundamental for
exploring exotic phases such as quantum spin liquids in real materials. In this Letter, we …
exploring exotic phases such as quantum spin liquids in real materials. In this Letter, we …