TY - JOUR
T1 - Tight-binding parametrization of transition metal elements from LCAO ab initio Hamiltonians
AU - Taneda, Akito
AU - Esfarjani, Keivan
AU - Li, Zhi Qiang
AU - Kawazoe, Yoshiyuki
N1 - Funding Information:
The authors would like to express their thanks to the Materials Information Science Group of the Institute for Materials Research, Tohoku University, for their continuous support of the HITAC S-3800/380 supercomputingf acilities. We appreciateu seful discussions with Professor K. Ohno and his LDA mixed-basis calculations of Cu,, as well as Professor M. Sluiter for performing plane-wave calculations on the same system. K. Esfarjani would like to thank the financial support by the IBM-Hitachi grant.
PY - 1998/1
Y1 - 1998/1
N2 - We have performed ab initio calculations of Cu clusters using the DVM method [1]. The knowledge of the Hamiltonian matrix allows us to construct a tight-binding parameter set which reproduces the same eigenvalues. Furthermore, from the ab initio total energies, we construct an additional short-range repulsive interaction, which added to the tight-binding eigenvalues, yields the total energy. We have thus a tight-binding parametrization that allows us to perform molecular dynamics simulations of Cu clusters. We hope to use the same technique to get the tight-binding parameters of other magnetic and nonmagnetic transition metal atoms.
AB - We have performed ab initio calculations of Cu clusters using the DVM method [1]. The knowledge of the Hamiltonian matrix allows us to construct a tight-binding parameter set which reproduces the same eigenvalues. Furthermore, from the ab initio total energies, we construct an additional short-range repulsive interaction, which added to the tight-binding eigenvalues, yields the total energy. We have thus a tight-binding parametrization that allows us to perform molecular dynamics simulations of Cu clusters. We hope to use the same technique to get the tight-binding parameters of other magnetic and nonmagnetic transition metal atoms.
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U2 - 10.1016/s0927-0256(97)00157-2
DO - 10.1016/s0927-0256(97)00157-2
M3 - Article
AN - SCOPUS:0031699746
VL - 9
SP - 343
EP - 347
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
IS - 3-4
ER -