286 citations · 1.2k across the 46 of their papers we have counts for
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Breakdown of broken-symmetry approach to exchange interaction
Naoya Iwahara, Zhishuo Huang, Akseli Mansikkamäki +1
Broken-symmetry (BS) approaches are widely employed to evaluate Heisenberg exchange parameters, primarily in combination with DFT calculations. For many magnetic materials, BS-DFT…
Interplay of spin-dependent delocalization and magnetic anisotropy in the ground and excited states of [Gd@C] and [Gd@C]
Akseli Mansikkamäki, Alexey A. Popov, Qingming Deng +2
The magnetic properties and electronic structure of the ground and excited states of two recently characterized endohedral metallo-fullerenes, [Gd@C] (1) and [Gd$_…
Mechanisms of localization in isotope-substituted dynamical Jahn-Teller systems
Naoya Iwahara, Tohru Sato, Kazuyoshi Tanaka +1
The mechanisms of localization of Jahn-Teller deformations and vibronic wavefunctions in isotope substituted dynamical Jahn-Teller systems are elucidated. It is found that the loca…