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 …
Calculation of microscopic exchange interactions and modelling of macroscopic magnetic properties in molecule-based magnets
The state-of-the-art theoretical evaluation and rationalization of the magnetic interactions
(JAB) in molecule-based magnets is discussed in this critical review, focusing first on …
(JAB) in molecule-based magnets is discussed in this critical review, focusing first on …
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 …
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 …
Accurate Prediction of Large Antiferromagnetic Interactions in High- ( ) Superconductor Parent Compounds
The in-plane nearest-neighbor Heisenberg magnetic coupling constant, J, of La 2 CuO 4, Nd
2 CuO 4, Sr 2 CuO 2 Cl 2, YBa 2 Cu 3 O 6, and undoped HgBa 2 Ca n− 1 Cu n O 2 n+ 2+ δ …
2 CuO 4, Sr 2 CuO 2 Cl 2, YBa 2 Cu 3 O 6, and undoped HgBa 2 Ca n− 1 Cu n O 2 n+ 2+ δ …
Magnetic properties of organic molecular crystals via an algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS nitronyl nitroxide crystals
A computational approach to the study of magnetism in molecular crystals is outlined, and
applications are presented for three purely organic nitronyl nitroxide (NN) crystals: WILVIW …
applications are presented for three purely organic nitronyl nitroxide (NN) crystals: WILVIW …
Accurate ab initio determination of magnetic interactions and hopping integrals in systems
CJ Calzado, JF Sanz, JP Malrieu - The Journal of Chemical Physics, 2000 - pubs.aip.org
The nature of magnetic interactions and electron transfer processes in La 2− x Sr x CuO 4
systems are studied, by means of an ab initio embedded cluster model approach, using a …
systems are studied, by means of an ab initio embedded cluster model approach, using a …
Proposal of an extended Hamiltonian for high- cuprates from ab initio calculations on embedded clusters
CJ Calzado, JP Malrieu - Physical Review B, 2001 - APS
A series of accurate ab initio calculations on Cu p O q finite clusters, properly embedded in
the Madelung potential of the infinite lattice, have been performed in order to determine the …
the Madelung potential of the infinite lattice, have been performed in order to determine the …
Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site
The foundations and limits of S= 1 2 and S= 1 spin Hamiltonians for systems with two
unpaired electrons in two well-defined orbitals per site are discussed by merging accurate …
unpaired electrons in two well-defined orbitals per site are discussed by merging accurate …