Electronic and magnetic structures of bilayer La${}_{3}$Ni${}_{2}$O${}_{6}$ and trilayer La${}_{4}$Ni${}_{3}$O${}_{8}$ nickelates from first principles

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Electronic and magnetic structures of bilayer La $_{3}$ Ni $_{2}$ O $_{6}$ and trilayer La $_{4}$ Ni $_{3}$ O $_{8}$ nickelates from first principles

Soumyajit Sarkar, I. Dasgupta, Martha Greenblatt, and T. Saha-Dasgupta

Phys. Rev. B 84, 180411(R) – Published 22 November 2011

Abstract

We revisit the electronic and magnetic structure of bilayer, La $_{3}$ Ni $_{2}$ O $_{6}$ and trilayer, La $_{4}$ Ni $_{3}$ O $_{8}$ nickelates, in terms of detailed first-principles calculations. Through construction of an axial orbital, we show that the crystal-field splitting obtained in a single layer case, is modified substantially in the multilayer case leading to a near degeneracy of several levels and a possible bistability between low spin and high spin state of Ni in specific cases. The issue needs to be settled by further experimental studies, followed by theoretical investigations.

Received 17 August 2011

DOI:https://doi.org/10.1103/PhysRevB.84.180411

Authors & Affiliations

Soumyajit Sarkar¹, I. Dasgupta², Martha Greenblatt³, and T. Saha-Dasgupta^1,*

¹S.N. Bose National Centre for Basic Sciences, Kolkata 700 098, India
²Department of Solid State Physics, Indian Association for the Cultivation of Science, Kolkata 700 032, India
³Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, USA

^*tanusri@bose.res.in

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Issue

Vol. 84, Iss. 18 — 1 November 2011

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