Antiferromagnetism in (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ca</mml:mi></mml:mrow><mml:mrow><mml:mn>0.85</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Sr</mml:mi></mml:mrow><mml:mrow><mml:mn>0.15</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>)<mml:math xmlns:mml="http:/

Vaknin, David; Caignol, E.; Davies, Peter K.; Fischer, J. E.; Johnston, D. C.; Goshorn, D. P.

doi:10.1103/physrevb.39.9122

Cited by 124 publications

(71 citation statements)

References 25 publications

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“…This is in accordance with the experimental finding that CaCuO 2 has the highest Néel temperature, T N = 540 K, of all layered cuprates indicating 3D magnetism [19,30]. For a survey of the magnetic properties of cuprates see Ref.…”

Section: Implications On Magnetic Interactionssupporting

confidence: 90%

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Density functional application to strongly correlated electron systems

Eschrig

Koepernik

Chaplygin

2003

Journal of Solid State Chemistry

150

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The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site interaction matrix elements linking them to the values of U and J is presented. All necessary expressions for an implementation of LSDA+U into a non-orthogonal basis solver for the Kohn-Sham equations are given, and implementation into the FPLO solver [15] is made. Results of application to several planar cuprate structures are reported in detail and conclusions on the interpretation of the physics of the electronic structure of the cuprates are drawn.2

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Section: Implications On Magnetic Interactionssupporting

confidence: 90%

“…Unless explicitly else stated the "around mean field" (AMF) functional is used. [19] are taken for the fictitious CaCuO 2 . The antiferromagnetic unit cell is shown in Fig.…”

Section: Applications To Cupratesmentioning

confidence: 99%

Density functional application to strongly correlated electron systems

Eschrig

Koepernik

Chaplygin

2003

Journal of Solid State Chemistry

150

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“…1͒ has a simple structure and a high-transition temperature when doped to optimum hole density. 2 Similar to La 2 CuO 4 and YBa 2 Cu 3 O 6 , CaCuO 2 has an insulating three-dimensional antiferromagnetic ͑AFM͒ ground state, 3 with energy gap ⌬ ϭ1.5 eV ͑Ref. 4͒ and magnetic moment ϭ0.51 B .…”

Section: Introduction and Methodsmentioning

confidence: 99%

Electronic structure ofCaCuO2from the B3LYP hybrid density functional

Feng¹,

Harrison

2004

Phys. Rev. B

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The electronic structure of the infinite layer compound CaCuO 2 has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock ͑HF͒ exchange into the exchange-correlation energy separated the bands crossing Fermi energy to form an antiferromagnetic insulating ground state of charge transfer type. The elimination of the self-interaction through the HF exchange and the optimized correlation energy have significantly improved theoretical results. The theoretical energy gap and magnetic moment are in excellent agreement with the experiments. The ratio of intralayer to interlayer magnetic coupling constants and lattice parameters are also in good accordance with the experiments. Some characteristics of the electronic structure of insulating Sr 2 CuO 2 Cl 2 from angle-resolved photoemission experiments are observed in the band structure of CaCuO 2 .

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“…Considering the bands in Ref. [1] one realizes the following points: The authors show a bandstructure with orthorhombic symmetry for the tetragonal crystal structure [9] (note the different dispersions in Fig. 1(a) of Ref.…”

mentioning

confidence: 96%

Comment on `The electronic structure of CaCuO₂and SrCuO₂'

Rösner

Diviš

Koepernik

et al. 2000

J. Phys.: Condens. Matter

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Abstract. Recent electronic structure calculations for the title compounds performed by Wu et. al. [1] are critically reconsidered, applying high precision fullpotential bandstructure methods. It is shown that the bandstructure calculations presented by the authors contain several important inconsistencies, which make their main conclusions highly questionable.In a recent paper Wu et. al.[1] presented bandstructure calculations for the quasi onedimensional CuO-chain compound SrCuO 2 and the quasi two-dimensional material CaCuO 2 , both being of prototypical character and therefore of general interest. Wu et. al. used a full-potential linear combination of atomic orbitals method [2] in the framework of the local spin density approximation (LSDA) and included on-site Coulomb interaction corrections (LSDA+U ). The authors of Ref. [1] claim that on the basis of their full-potential band structure experimental findings can be well fit with an U of 5 eV, significantly smaller than U values reported in previous calculations [3].However, there are obvious inconsistencies and important differences between the calculations of Ref.[1] and previous studies [3,4,5,6], concerning (i) the proper symmetry in k-space, (ii) the widths and the orbital character of the shown bands, (iii) the total (DOS) as well as the partial densities of states (PDOS). Therefore, we reinvestigated the electronic structures of CaCuO 2 and SrCuO 2 using two independent, well basis converged full-potential bandstructure methods to find out whether or not the differences mentioned above could be understood as a consequence of the differences between a full-potential [1] and the earlier non-fullpotential calculations [3,5,6]. We carried out LSDA bandstructure calculations for CaCuO 2 within a full-potential minimum-basis local-orbital scheme (FPLO) [7] and within a full-potential linearized augmented plane wave (FLAPW) scheme [8], both in scalar relativistic versions. (We note that relativistic effects are in the order of 0.1 eV only.) In the FPLO-scheme, modified Ca 3d, 4s, 4p, (Sr 5s, 5p ,4d), Cu 3d, 4s, 4p, and O 2s, 2p, 3d states were used as valence states for CaCuO 2 (SrCuO 2 ), the lower lying states were treated as core states. The WIEN97-code [8] employs local orbitals (LO) to relax linearisation errors and to treat the O-2s and semicore Cu-3p and Ca-3s, 3p states. Well converged basis sets of over 500 APW functions plus LOs were used. The radii of the atomic spheres in the latter case were 1.8 a.u. for all atoms. The basic calculations were performed with 125 and 90 k-points in the FPLO-scheme and in the WIEN97-code, respectively, for the irreducible part of the Brillouin zone using the tetrahedron method. We itasize that the numerical convergence (with respect to the number of k-points N k , the valence basis set, the potential and the density

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Antiferromagnetism in (Ca0.85Sr0.15)
David Vaknin
¹
,
E. Caignol
²
,
Peter K. Davies
³

et al.

Cited by 124 publications

References 25 publications

Density functional application to strongly correlated electron systems

Density functional application to strongly correlated electron systems

Electronic structure ofCaCuO2from the B3LYP hybrid density functional

Comment on `The electronic structure of CaCuO₂and SrCuO₂'

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Antiferromagnetism in (Ca0.85Sr0.15)David Vaknin1, E. Caignol2, Peter K. Davies3 et al.

Cited by 124 publications

References 25 publications

Density functional application to strongly correlated electron systems

Density functional application to strongly correlated electron systems

Electronic structure ofCaCuO2from the B3LYP hybrid density functional

Comment on `The electronic structure of CaCuO2and SrCuO2'

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Product

Resources

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Antiferromagnetism in (Ca0.85Sr0.15)
David Vaknin
¹
,
E. Caignol
²
,
Peter K. Davies
³

et al.

Comment on `The electronic structure of CaCuO₂and SrCuO₂'