NDLI: Bonding patterns and instabilities in the m=2 Ruddlesden–Popper phases: LaSr2Mn2O7 and La2CaCu2O6

Content Provider	Royal Society of Chemistry (RSC)
Author	Tremel, Wolfgang Leist, Astrid Felser, Claudia Seshadri, Ram
Copyright Year	1998
Abstract	We present the results of high level band structure calculations on the important layered compounds LaSr2Mn2O7 and La2CaCu2O6 ; both of which have the structure of the m=2 member of the Ruddlesden–Popper phases and comprise intergrowths of double perovskite slabs with rock-salt slabs. The cuprate additionally has an ordered oxygen defect. For further comparison, the band structure of tetragonal La2CuO4 has also been calculated. The manganite is a material exhibiting giant magnetoresistance (GMR) effects and the cuprates can be doped to give superconductors. The calculations have been performed using the TB-LMTO-ASA programs within the local (spin) density approximation L(S)DA; for the manganite, spin-polarized calculations result in a magnetic ground state; calculations on the ferromagnet and two antiferromagnetic structures are compared. The calculations show up similarities and differences between the bonding patterns of these two structurally related compounds that display widely different ground states when they are doped. The instabilities on or near the Fermi surface possibly implicated in the stabilization of the different ground states are, however, quite similar in character.
Starting Page	787
Ending Page	795
Page Count	9
File Format	PDF
ISSN	09599428
Volume Number	8
Issue Number	3
Journal	Journal of Materials Chemistry
DOI	10.1039/a706965k
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	GMR Popper Fermi Electronic band structure Perovskite Oxygen Tetragonal crystal system Manganite Magnetoresistance High-temperature superconductivity Ferromagnetism Antiferromagnetism Fermi surface
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry

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