| GELLE, Alain, Markéta MUNZAROVÁ, Marie-Bernadette LEPETIT and Francesc ILLAS. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters. Physical Review B. USA: The American Physical Society, 2003, vol. 68, No 12, p. 125103/1-7, 7 pp. ISSN 0163-1829. |
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@article{490471,
author = {Gelle, Alain and Munzarová, Markéta and Lepetit, MarieandBernadette and Illas, Francesc},
article_location = {USA},
article_number = {12},
keywords = {Heisenberg coupling; ligand-to-metal charge transfer; DDCI; ab initio; effective exchange},
language = {eng},
issn = {0163-1829},
journal = {Physical Review B},
title = {Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters},
volume = {68},
year = {2003}
}
TY - JOUR
ID - 490471
AU - Gelle, Alain - Munzarová, Markéta - Lepetit, Marie-Bernadette - Illas, Francesc
PY - 2003
TI - Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters
JF - Physical Review B
VL - 68
IS - 12
SP - 125103/1-7
EP - 125103/1-7
PB - The American Physical Society
SN - 01631829
KW - Heisenberg coupling
KW - ligand-to-metal charge transfer
KW - DDCI
KW - ab initio
KW - effective exchange
N2 - The role of the bridging ligand on the effective Heisenberg coupling parameters is analyzed in detail. This analysis strongly suggests that the ligand-to-metal charge transfer excitations are responsible for a large part of the final value of the magnetic coupling constant. This permits us to suggest a variant of the difference dedicated configuration interaction (DDCI) method, presently one of the most accurate and reliable for the evaluation of magnetic effective interactions. This method treats the bridging ligand orbitals mediating the interaction at the same level than the magnetic orbitals and preserves the high quality of the DDCI results while being much less computationally demanding. The numerical accuracy of the new approach is illustrated on various systems with one or two magnetic electrons per magnetic center. The fact that accurate results can be obtained using a rather reduced configuration interaction space opens the possibility to study more complex systems with many magnetic centers and/or many electrons per center.
ER -
GELLE, Alain, Markéta MUNZAROVÁ, Marie-Bernadette LEPETIT and Francesc ILLAS. Role of dynamical polarization of ligand-to-metal charge transfer excitations in ab initio determination of effective exchange parameters. \textit{Physical Review B}. USA: The American Physical Society, 2003, vol.~68, No~12, p.~125103/1-7, 7 pp. ISSN~0163-1829.
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