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 …
Remarks on the proper use of the broken symmetry approach to magnetic coupling
R Caballol, O Castell, F Illas… - The Journal of …, 1997 - ACS Publications
The effect of nonorthogonality in the broken symmetry approach to magnetic coupling has
been explicitly considered for the first time in Hartree− Fock and a variety of DFT methods …
been explicitly considered for the first time in Hartree− Fock and a variety of DFT methods …
Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
The effect of Fock exchange on the periodic description of the geometrical structure, elastic
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
Spin exchange interactions and magnetic structures of extended magnetic solids with localized spins: theoretical descriptions on formal, quantitative and qualitative …
MH Whangbo, HJ Koo, D Dai - Journal of Solid State Chemistry, 2003 - Elsevier
Low-energy excitation energies of a magnetic solid with localized spins are probed by
magnetic susceptibility, neutron scattering and Raman scattering measurements, and are …
magnetic susceptibility, neutron scattering and Raman scattering measurements, and are …
Antiferromagnetic exchange interactions from hybrid density functional theory
A hybrid theory which combines the full nonlocal “exact” exchange interaction with the local
spin-density approximation of density-functional theory is shown to lead to marked …
spin-density approximation of density-functional theory is shown to lead to marked …
A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics
I de PR Moreira, F Illas - Physical Chemistry Chemical Physics, 2006 - pubs.rsc.org
The magnetic interactions in organic diradicals, dinuclear inorganic complexes and ionic
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …
solids are presented from a unified point of view. Effective Hamiltonian theory is revised to …
Ab initio modeling of the metal− support interface: the interaction of Ni, Pd, and Pt on MgO (100)
The interaction of Ni, Pd, and Pt on MgO has been investigated using cluster models and a
variety of ab initio techniques. The case of a single Pd atom with acidic and basic sites of the …
variety of ab initio techniques. The case of a single Pd atom with acidic and basic sites of the …
Magnetic coupling in ionic solids studied by density functional theory
Magnetic coupling in ionic solids is studied using a density functional theory, DFT, approach
applied to suitable cluster models representing KNiF3, K2NiF4, and La2CuO4. A mapping …
applied to suitable cluster models representing KNiF3, K2NiF4, and La2CuO4. A mapping …
Normal-state magnetic properties of single-layer cuprate high-temperature superconductors and related materials
DC Johnston - Handbook of Magnetic Materials, 1997 - Elsevier
The remarkable discovery of superconductivity above 30 K in the La-Ba-Cu-O system
(Bednorz and MUller 1986, Mtiller and Bednorz 1987, Bednorz et al. 1987a, 1987b, 1987c) …
(Bednorz and MUller 1986, Mtiller and Bednorz 1987, Bednorz et al. 1987a, 1987b, 1987c) …
Heisenberg exchange enhancement by orbital relaxation in cuprate compounds
AB Van Oosten, R Broer, WC Nieuwpoort - Chemical physics letters, 1996 - Elsevier
We calculate the Heisenberg exchange J in the quasi-2D antiferromagnetic cuprates
La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC) SCF and …
La2CuO4, YBa2Cu3O6, Nd2CuO4 and Sr2CuO2Cl2. We apply all-electron (MC) SCF and …