Magnetic interactions in intercalated transition metal dichalcogenides: A study based on <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>a</mml:mi><mml:mi>b</mml:mi></mml:mrow></mml:math> <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>i</mml:mi><mml:mi>n</mml:mi><mml:mi>i</mml:mi><mml:mi>t</mml:mi><mml:mi>i</mml:mi><mml:mi>o</mml:mi></mml:mrow></mml:math> model construction
Tatsuto Hatanaka, Takuya Nomoto, Ryotaro Arita
Abstract
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the intercalated TMDs, we perform a systematic first-principles study for 48 compounds with different hosts, guests, and composition ratios. Starting with calculations based on spin density functional theory, we derive classical spin models by applying the local force method to the ab initio Wannier-based tight-binding model. We show that the calculated exchange couplings are overall consistent with the experiments, and the chemical trend can be understood in terms of the occupation of the $3d$ orbital in the intercalated transition metal. The present results give us a useful guiding principle to predict the magnetic structure of compounds that are yet to be synthesized.