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 …
Universal theoretical approach to extract anisotropic spin hamiltonians
Monometallic Ni (II) and Co (II) complexes with large magnetic anisotropy are studied using
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
correlated wave function based ab initio calculations. Based on the effective Hamiltonian …
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
CJ Calzado, J Cabrero, JP Malrieu… - The Journal of chemical …, 2002 - pubs.aip.org
Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from
ab initio configuration interaction (CI) calculations using the difference dedicated CI …
ab initio configuration interaction (CI) calculations using the difference dedicated CI …
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations
CJ Calzado, J Cabrero, JP Malrieu… - The Journal of chemical …, 2002 - pubs.aip.org
Most interpretations of the magnetic coupling J between two unpaired electrons rest upon
simple valence models that involve essentially the ferromagnetic direct exchange …
simple valence models that involve essentially the ferromagnetic direct exchange …
Effect of on-site Coulomb repulsion term on the band-gap states of the reduced rutile (110) surface
We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …
Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
NA Bogdanov, G Li Manni, S Sharma, O Gunnarsson… - Nature Physics, 2022 - nature.com
Cuprates with corner-sharing CuO4 plaquettes have received much attention owing to the
discoveries of high-temperature superconductivity and exotic states where spin and charge …
discoveries of high-temperature superconductivity and exotic states where spin and charge …
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 …
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 …
On the applicability of multireference second‐order perturbation theory to study weak magnetic coupling in molecular complexes
N Queralt, D Taratiel, C De Graaf… - Journal of …, 2008 - Wiley Online Library
The performance of multiconfigurational second‐order perturbation techniques is
established for the calculation of small magnetic couplings in heterobinuclear complexes …
established for the calculation of small magnetic couplings in heterobinuclear complexes …
Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field
We developed a procedure that combines three complementary computational
methodologies to improve the theoretical description of the electronic structure of nickel …
methodologies to improve the theoretical description of the electronic structure of nickel …