Anisotropy induced Kondo splitting in a mechanically stretched molecular junction: A first-principles based study

• DOI: 10.1063/1.4939843
• Publication Date: 2016-01-16T16:26:09Z
• Authors: Xiaoli Wang; Dong Hou; Xiao Zheng; YiJing Yan
• Keywords: Anderson impurity model

The magnetic anisotropy and Kondo phenomena in a mechanically stretched molecular junction are investigated by combining the density functional theory (DFT) hierarchical equations of motion (HEOM) approach. system is comprised complex Co(tpy–SH)2 sandwiched between adjacent gold electrodes, which experiments done Parks et al. [Science 328, 1370 (2010)]. electronic structure mechanical property via DFT calculations. HEOM approach then employed to characterize resonance features, based on Anderson impurity model parameterized from results. It confirmed that ground state prefers S = 1 local spin state. structural properties, anisotropy, corresponding peak splitting axial stretching process systematically evaluated. results reveal strong electron correlations properties molecule magnet very sensitive distortion. This work demonstrates combined DFT+HEOM could be useful understanding designing controlled junctions.