Electronic, magnetic and transport properties of Fe intercalated 2H-TaS$_2$ studied by means of the KKR-CPA method

TL;DR

This study investigates the electronic, magnetic, and transport properties of Fe intercalated 2H-TaS$_2$ using the KKR-CPA method, revealing disorder effects and matching experimental resistivity data.

Contribution

It applies the KKR-CPA and alloy analogy models to analyze disorder effects on magnetic moments and transport properties in Fe intercalated 2H-TaS$_2$, providing detailed temperature-dependent insights.

Findings

Disorder significantly affects magnetic moments and anisotropy.

Theoretical resistivity matches experimental data well.

Lattice vibrations and spin fluctuations influence transport properties.

Abstract

The electronic, magnetic and transport properties of Fe intercalated 2H-TaS$_2$ have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The non-stoichiometry and disorder in the system has been accounted for using the Coherent Potential Approximation (CPA) alloy theory. A pronounced influence of disorder on the spin magnetic moment has been found for the ferro-magnetically ordered material. The same applies for the spin-orbit induced orbital magnetic moment and magneto-crystalline anisotropy energy. The temperature-dependence of the resistivity of disordered 2H-Fe$_{0.28}$TaS$_2$ investigated on the basis of the Kubo-St\v{r}eda formalism in combination with the alloy analogy model has been found in very satisfying agreement with experimental data. This also holds for the temperature dependent anomalous Hall resistivity $ \rho_{\rm xy}(T) $. The role of thermally induced lattice vibrations and spin fluctuations for the transport properties is discussed in detail.