Journal of the Physical Society of Japan · 1985 · 20 citations · 9 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsCrystal StructureSolid State PhysicsAb Initio MethodsCrystallographyElectronic Band StructureElectronic Structure Of SolidsMagnetic Properties Of SolidsMagnetism In SolidsBand Structure CalculationBand TheoryJahn-teller DistortionJahn-teller EffectsLocal Density ApproximationTetragonal LatticesTetragonal SystemTetragonal To Monoclinic Transformation
The bandstructures of LaCd were calculated by the KKR method and the local-spin-density approximation for both the CsCl and the tetragonal structures. From these bandstructures, we find that the band Jahn-Teller effect can cause the cubic-to-tetragonal lattice transformation, that the important factor in this effect is the atomic shifts from the atomic positions of the CsCl structure to the ones of the body-centered-tetragonal structure rather than the distortion along this c -axis and that not only d electrons of La but also p electrons of Cd contribute to this effect.
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