The Electronic Structure of the RMn2Ge2 (R = Ca, Y, La, Ba) Antiferromagnets
J. Tobołaa, B. Malamanb and G. Venturinib
a Faculty of Physics and Nuclear Techniques, Academy of Mining and Metallurgy, Al. Mickiewicza 30, 30-059 Kraków, Poland
b Laboratoire de Chimie du Solide Mineral, Université Henri Poincaré-Nancy I, 54506 Vandoeuvre les Nancy Cedex, France
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The electronic structure of the tetragonal RMn2Ge2 (R = Ca, Y, La, Ba) antiferromagnets is presented using the self-consistent Korringa-Kohn-Rostoker method. According to the neutron refinements, two types of collinear antiferromagnetic structure are taken into account: AF1 for YMn2Ge2 and AF2 for the other compounds. The calculated magnetic moments on Mn: 2.17μB (YMn2Ge2), 2.84 μB (CaMn2Ge2), 2.95 μB (LaMn2Ge2), and 3.47 μB (BaMn2Ge2) remain in good agreement with the neutron data (in μB) 2.20, 2.67, 3.05, and 3.66, respectively. As seen on antiferromagnetic density of states, all systems are metallic, however BaMn2Ge2 is found near semimetallic limit. The total energy Korringa-Kohn-Rostoker computations on CaMn2Ge2, performed in both antiferromagnetic phases, result in preferring of the AF 2 structure.
DOI: 10.12693/APhysPolA.97.761
PACS numbers: 71.15.Mb, 71.15.Nc, 75.20.En, 75.20.Hr, 75.50.Ee