Electronic structure and exchange interactions ofNa2V3O7

Electronic structure and magnetic interactions

– We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound LiV2O4. The augmented spherical wave calculations are based on density functional theory within the local density approximation. The electronic properties near the Fermi energy originate almost exclusively from V 3d t2g states, which fall into two equally occupied...

Electronic structure and exchange interactions in the manganese-based pyrochlore oxides

We describe the ferromagnetism in the manganese pyrochlores, such as Tl2Mn2O7 and Sc2Mn2O7 , in terms of the interplay between superexchange, Zener double exchange, and indirect exchange, the first being antiferromagnetic ~AF! while the last two are ferromagnetic. The tendency towards the antiferroalignment of the localized Mn spins is significantly weakened due to ~i! the presence of spin frus...

Improved electronic structure and magnetic exchange interactions in transition metal oxides.

We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. For simple binary metal oxides, ACBN0 is found to be a fast, reasonably accurate and parameter-free alternative to traditional DFT  +  U and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT  +  U is calculated via the ...

Electronic Structure and Exchange Integrals of Low-dimensional Cuprates

Strain and electronic structure interactions in realisticallyscaled quantum dot stacks

Self-assembled quantum dots (DQ) can be grown as stacks where the QD distance can be controlled with atomic layer control. This distance determines the interaction of the artificial atom states to form artificial molecules. The design of QD stacks becomes complicated since the structures are subject to inhomogeneous, long-range strain and growth imperfections such as non-identical dots and inte...