Jan KunesĖ
a,b, , Warren E. Picketta
a
Department of Physics, University of California Davis, One Shields Avenue, Davis CA 95616, USA
b
Institute of Physics, AS CR, Prague, Czech Republic
Abstract
Using ab initio electronic structure calculations employing the LDA+U method we have investigated the exchange
coupling in materials containing Eu in Eu2+ formal valency including: (i) insulating ferromagnets (EuO, EuS, EuSe,
EuTe), and (ii) elemental metal BCC Eu. The total energies calculated with constrained magnetic structures were
mapped on the Heisenberg Hamiltonian in order to investigate the thermodynamic properties. The mechanisms of
inter-site exchange, which differ between the studied systems, are discussed.
2005 Elsevier B.V. All rights reserved.
To download the article click on the link below:
http://yclept.ucdavis.edu/Publ/EuExchCoupl.pdf
Ticker
6/recent/ticker-posts
Popular Posts
Categories
- Ab initio Methods 1
- Actinide compounds 1
- Alloying qnd Doping 152
- Anistropic Effect 1
- Antiferromagnetic Properties 30
- Atoms and Molecules 3
- Binary compounds 10
- Castep code 3
- Ceramic Compounds 1
- Chalcogenides 66
- Charge-Transfer and Mott-Hubbard Insulators 15
- chemical calculations 10
- Chemical Properties 50
- Chemistry 7
- Collected Papers 1
- Composition Effect 1
- Correlated Systems 10
- Correlation-Exchange Functionals 31
- Correlation-Exchange Interactions 31
- Coupling Effect 2
- Crystal Chemistry 16
- Crystal Structures 7
- Crystallographic Structures 1
- Cubic Structures 125
- Cubic-Hexagonal Transition 8
- Cubic-Tetragonal Transition 2
- Defect Structures 3
- Density Functional Theory 11
- DFT+DMFT 9
- DFT+EECE 1
- DFT+U 85
- Distortion Effect 19
- DMFT Method 3
- Elastic Properties 113
- Electric and Magnetic Fields Effect 1
- Electric Propertie 24
- Electron-Phonon Coupling 2
- Electronic Properties 305
- Elements 24
- Exchange Constants Calculation 6
- Experimental works 122
- Ferrimagnetic Properties 2
- Ferroelectric materials 4
- Fixed Spin Moment Calculations 1
- FLEUR 1
- Green's Function Method 1
- GW Method 2
- Half-Metallic componuds 15
- Hartree-Fock Method 7
- Hexagonal Structures 73
- Hybrid Functionals 21
- Hyperfine Fields 1
- Insulators 1
- Interfaced Code 1
- Intermetallic Compounds 6
- Interstitial Compounds 2
- KKR Method 3
- Lapw Method 2
- LCAO Method 2
- LMTO method 3
- Magnetic Anisotropy 1
- Magnetic interaction 22
- Magnetic Orderings 34
- Magnetic Properties 293
- Magnetic Stability 4
- Magnetic Structures 59
- Magnetism Theories 2
- Magneto-Structural Effects 4
- Magnetoelastic Coupling 2
- MAX Phases 4
- mBJ method 35
- mBJ+U Method 1
- Mechanical Properties 58
- Metals 2
- Molecular Dynamics Method 3
- Monoclinic structures 9
- Monte Carlo Method 5
- Non Bulk Structures 40
- Non Collinear Magnetism 2
- Non Stoichiometric Structures 2
- Non-Stochiometric Composition 4
- Optical Properties 90
- Orthorhombic Structures 36
- Oxides 16
- P State Magnetism 2
- Perovskite Materials 1
- Phase Transitions 170
- Phonon Properties 26
- Pnictides 6
- Polarization Properties 1
- Polycrystalline Aggregates 3
- Polymorphism 1
- Pressure and Temperature Effect 135
- Quaternary compounds 13
- Rare-earth Metals and Compounds 24
- Relativistic Effects 2
- Rhombohedral Structures 3
- Self-Interaction Correction 1
- Siesta Code 1
- Slater's Version of HF Theory 1
- Spanish Articles 1
- Spectral Properties 12
- Spin Density Wave 1
- Spin Reorientation 6
- Spin-Orbit Coupling 20
- Stability 5
- Structural Distorsion 4
- Structural Prediction 16
- Structural Properties 216
- Structural Stability 11
- Superconducting Materials 15
- Ternary Compounds 44
- Tetragonal Structures 26
- Theories 29
- Theories and Models 17
- Thermal Properties 28
- Thermodynamic Properties 88
- Thermoelectric Properties 16
- Transition Metal Compounds 442
- Transition metal Elements 19
- Transport Properties 9
- VASP 2
- Wien2k Code 15
0 Comments