Search results for "Empty lattice approximation"

showing 2 items of 2 documents

On the lattice of J-subnormal subgroups

1992

CombinatoricsMiller indexReciprocal latticeParticle in a one-dimensional latticeAlgebra and Number TheoryLattice constantLattice planeEmpty lattice approximationHexagonal latticeLattice (discrete subgroup)MathematicsJournal of Algebra
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Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3

2014

Abstract An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3 d hole states. Exchange coupling constants between Cu 2+ ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu + , Cu 2+ and O. The thermodynamic stability of Cu 4 O 3 is investigated by calculating the free energy of the decompositio…

Quantitative Biology::Neurons and CognitionChemistryAb initioThermodynamicsEmpty lattice approximationElectronic structureParamelaconiteengineering.materialCondensed Matter PhysicsAb initio quantum chemistry methodsengineeringPhysical chemistryAntiferromagnetismCondensed Matter::Strongly Correlated ElectronsGeneral Materials ScienceChemical stabilityElectronic band structureMaterials Chemistry and Physics
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