Evolution of electronic structure with dimensionality in divalent nickelates

Maiti, K. ; Mahadevan, Priya ; Sarma, D. D. (1999) Evolution of electronic structure with dimensionality in divalent nickelates Physical Review B: Condensed Matter and Materials Physics, 59 (19). pp. 12457-12470. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v59/i19/p12457_1

Related URL: http://dx.doi.org/10.1103/PhysRevB.59.12457


We investigate the evolution of electronic structure with dimensionality (d) of Ni-O-Ni connectivity in divalent nickelates, NiO (3-d), La2NiO4, Pr2NiO4 (2-d), Y2BaNiO5 (1-d) and Lu2BaNiO5 (0-d), by analyzing the valence band and the Ni 2p core-level photoemission spectra in conjunction with detailed many-body calculations including full multiplet interactions. Experimental results exhibit a reduction in the intensity of correlation-induced satellite features with decreasing dimensionality. The calculations based on the cluster model, but evaluating both Ni 3d and O 2p related photoemission processes on the same footing, provide a consistent description of both valence-band and core-level spectra in terms of various interaction strengths. While the correlation-induced satellite features in NiO is dominated by poorly screened d8 states as described in the existing literature, we find that the satellite features in the nickelates with lower dimensional Ni-O-Ni connectivity are in fact dominated by the over-screened d10L−2 states. It is found that the changing electronic structure with the dimensionality is primarily driven by two factors: (i) a suppression of the nonlocal contribution to screening; and (ii) a systematic decrease of the charge-transfer energy Δ driven by changes in the Madelung potential.

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Deposited On:04 Jul 2011 06:54
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