Cs3C60 in the A15 structure is an antiferromagnet at ambient pressure in contrast with other super-conducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the family. Comparing density-functional calculations with generalized gradient approximation to the hybrid functional of Heyd, Scuseria, and Ernzerhof, which includes a suitable component of exchange, we establish that the antiferromagnetic state of Cs3C60 is not due to a Slater mechanism, and it is stabilized by electron correlation. Pressure reduces the stability of the antiferro-magnetic state. Our findings corroborate previous analyses suggesting that the properties of this compound can be understood as the result of the interplay between electron correlations and Jahn-Teller electron-phonon interaction.
Electronic Correlations Stabilize the Antiferromagnetic Mott State in Cs3C60 / Giovannetti, G.; Capone, Massimo. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 109:16(2012), pp. 166404.1-166404.4. [10.1103/PhysRevLett.109.166404]
Electronic Correlations Stabilize the Antiferromagnetic Mott State in Cs3C60
Capone, Massimo
2012-01-01
Abstract
Cs3C60 in the A15 structure is an antiferromagnet at ambient pressure in contrast with other super-conducting trivalent fullerides. Superconductivity is recovered under pressure and reaches the highest critical temperature of the family. Comparing density-functional calculations with generalized gradient approximation to the hybrid functional of Heyd, Scuseria, and Ernzerhof, which includes a suitable component of exchange, we establish that the antiferromagnetic state of Cs3C60 is not due to a Slater mechanism, and it is stabilized by electron correlation. Pressure reduces the stability of the antiferro-magnetic state. Our findings corroborate previous analyses suggesting that the properties of this compound can be understood as the result of the interplay between electron correlations and Jahn-Teller electron-phonon interaction.File | Dimensione | Formato | |
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