Open AccessPlasmon Excitations in Spin-Polarized Iron Atomic Chains: A Time-Dependent Density Functional Theory Study
Author(s) -
Jiazhou Lin,
San-Huang Ke
Publication year - 2019
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/562/1/012073
Subject(s) - multipole expansion , atomic orbital , plasmon , polarization (electrochemistry) , atom (system on chip) , density functional theory , dipole , atomic physics , condensed matter physics , molecular physics , valence (chemistry) , transverse plane , spin (aerodynamics) , physics , chemistry , electron , computational chemistry , quantum mechanics , structural engineering , computer science , engineering , embedded system , thermodynamics
By using the time-dependent density functional theory calculations, we study the plasmon excitations in Fe atomic chains with different numbers of atom and different Fe-Fe separations, which are now possible to fabricate experimentally. Because of the Fe valence 3 d orbitals and the spin polarization, the excitations along the chain (longitudinal (L) mode) and perpendicular to the chain (transverse (T) modes) are found to be largely different from those in noble metal and alkali metal atomic chains. First, the strength of dipole response becomes weaker due to the more localized Fe 3 d states; Second, the L mode is mixed with some multipole contribution; Third, the end mode of the T modes is absent.