Electronic structure and antiferromagnetism in CaCuO2 and Sr2CuO2Cl2

M. A. Korotin, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)


Within the local-spin-density functional formalism and with the use of unoccupied states potential correction, the electronic structure of CaCuO2 and Sr2CuO2Cl2 has been calculated self-consistently by use of the LMTO-ASA method. Both compounds were found to have an insulator-type ground state, with gap values of 1.1 and 2.0 eV and magnetic moments per copper atom equal to 0.54 and 0.67 μB for CaCuO2 and Sr2CuO2Cl2, respectively. A comparison was made with the calculated results for the antiferromagnetic semiconductor La2CuO4.

Original languageEnglish
Pages (from-to)28-33
Number of pages6
JournalMaterials Letters
Issue number1-2
Publication statusPublished - Sep 1990
Externally publishedYes


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