Abstract
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 improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$, ${\mathrm{KNiF}}_{3}$, and ${\mathrm{K}}_{2}{\mathrm{NiF}}_{4}$. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for ${\mathrm{La}}_{2}{\mathrm{CuO}}_{4}$.
Keywords
AntiferromagnetismDensity functional theoryPhysicsCondensed matter physicsCoupling constantSpin (aerodynamics)Coupling (piping)Spin densityFunctional theoryHybrid functionalQuantum mechanicsMaterials scienceThermodynamics
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Publication Info
- Year
- 1997
- Type
- article
- Volume
- 79
- Issue
- 8
- Pages
- 1539-1542
- Citations
- 274
- Access
- Closed
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Cite This
Richard L. Martin,
Francesc Illas
(1997).
Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory.
Physical Review Letters
, 79
(8)
, 1539-1542.
https://doi.org/10.1103/physrevlett.79.1539
Identifiers
- DOI
- 10.1103/physrevlett.79.1539