Self-interaction-corrected electronic structure ofLa2CuO4

Autor:	H. Winter, Z. Szotek, W. M. Temmerman
Rok vydání:	1993
Předmět:	chemistry.chemical_classification Physics Magnetic moment Condensed matter physics Band gap Electronic structure Spin magnetic moment Condensed Matter::Materials Science chemistry Density of states Antiferromagnetism Condensed Matter::Strongly Correlated Electrons Ground state Inorganic compound
Zdroj:	Physical Review B. 47:11533-11536
ISSN:	1095-3795 0163-1829
DOI:	10.1103/physrevb.47.11533
Popis:	We have applied the self-interaction-corrected (SIC) local-spin-density-approximation (LSDA) formalism to ${\mathrm{La}}_{2}$${\mathrm{CuO}}_{4}$. In contrast to the local-spin-density result the self-interaction-corrected formalism yields correctly an antiferromagnetic semiconducting ground state as found experimentally. The band gap of 2.1 eV and spin magnetic moment of 0.66${\mathrm{\ensuremath{\mu}}}_{\mathit{B}}$ compare favorably with experimental values. The bonding properties are correctly described proving that the SIC LSDA is also capable of describing the properties that have been correctly predicted within LSDA.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::cd1aee426c5575e4e1356468643a7695 https://doi.org/10.1103/physrevb.47.11533 Zobrazit plný text záznamu