Abstract
The electronic and magnetic structure of tetragonal FeGe2 is determined using the local spin-density functional approximation and the ASW method to solve the band-structure problem self-consistently. The calculations reveal that the collinear antiferromagnetic structure-in contrast to a non-collinear one-has the lowest total energy and seems the most preferable candidate for the low-temperature ground-state phase of FeGe2 in agreement with recent neutron diffraction experiments. The calculated Fermi surface cross-sections and cyclotron masses are in good agreement with the DHVA experimental data. From the DHVA and heat capacity data together with the results of band structure calculations the average value of the electron-phonon interaction constant lambda equivalent to 0.5 has been deduced for FeGe2. For the alternative non-collinear model the authors obtained a higher value of the total energy and poor agreement with the DHVA experiment.
Published Version
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