n the original paper, we have discussed the valence instabilities of several mixed stack charge-transfer (CT) crystals following the approach proposed by D'Avino and Verstraete [1] that combines modified Hubbard model calculations with atomistic calculations to provide system-specific model parameters. In the present Erratum, we amend incorrect results in our paper concerning the calculation of the electrostatic (Madelung) energies and discuss their implications for the conclusions of our paper. I. CORRECT CALCULATION OF THE MADELUNG ENERGIES II. IMPLICATIONS OF THE MADELUNG ENERGY CORRECTION.
Erratum: Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals (Physical Review B (2017) 95 (155125) DOI: 10.1103/PhysRevB.95.155125) / Delchiaro, F.; Girlando, A.; Painelli, A.; Bandyopadhyay, A.; Pati, S. K.; D'Avino, G.. - In: PHYSICAL REVIEW. B. - ISSN 2469-9950. - 98:19(2018). [10.1103/PhysRevB.98.199901]
Erratum: Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals (Physical Review B (2017) 95 (155125) DOI: 10.1103/PhysRevB.95.155125)
Delchiaro F.;Girlando A.;Painelli A.;
2018-01-01
Abstract
n the original paper, we have discussed the valence instabilities of several mixed stack charge-transfer (CT) crystals following the approach proposed by D'Avino and Verstraete [1] that combines modified Hubbard model calculations with atomistic calculations to provide system-specific model parameters. In the present Erratum, we amend incorrect results in our paper concerning the calculation of the electrostatic (Madelung) energies and discuss their implications for the conclusions of our paper. I. CORRECT CALCULATION OF THE MADELUNG ENERGIES II. IMPLICATIONS OF THE MADELUNG ENERGY CORRECTION.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
