First-principles Methodology for studying magnetotransport in magnetic materials
arxiv(2024)
Abstract
Unusual magnetotransport behaviors such as temperature dependent negative
magnetoresistance(MR) and bowtie-shaped MR have puzzled us for a long time.
Although several mechanisms have been proposed to explain them, the absence of
comprehensive quantitative calculations has made these explanations less
convincing. In our work, we introduce a methodology to study the
magnetotransport behaviors in magnetic materials. This approach integrates
anomalous Hall conductivity induced by Berry curvature, with a multi-band
ordinary conductivity tensor, employing a combination of first-principles
calculations and semi-classical Boltzmann transport theory. Our method
incorporates both the temperature dependency of relaxation time and anomalous
Hall conductivity, as well as the field dependency of anomalous Hall
conductivity. We initially test this approach on two-band models and then apply
it to a Weyl semimetal . The results, which align well with experimental
observations in terms of magnetic field and temperature dependencies,
demonstrate the efficacy of our approach. Additionally, we have investigated
the distinct behaviors of magnetoresistance (MR) and Hall resistivities across
various types of magnetic materials. This methodology provides a comprehensive
and efficient means to understand the underlying mechanisms of the unusual
behaviors observed in magneto-transport measurements in magnetic materials.
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