Regensburg 2004 – wissenschaftliches Programm
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TT: Tiefe Temperaturen
TT 8: Postersitzung I: Supraleitung
TT 8.39: Poster
Montag, 8. März 2004, 14:30–19:00, Poster A
Unusual electronic and magnetic properties of intermetallic antiperovskites — •Claire Loison and Helge Rosner — Max Planck Institut für Chemische Physik fester Stoffe
In the last years, antiperovskites XYT3 (X=Mg,Cu,La..., Y=B,C,N... and T a transition metal) have received considerable attention because of many unusual physical properties caused by different competing interactions. Examples are the recently discovered superconductor MgCNi3 (superconductivity vs. ferromagnetism) or the non-collinear magnet CuNMn3. Here, we present a systematic study for a series of antiperovskites using density functional theory (DFT) electronic structure calculations within the local spin density approximation (LSDA). To investigate the role of possible strong Coulomb repulsion we applied as well LSDA +U. The focus of our study are the effects of pressure and doping on the electronic properties and magnetism and the search for possible instabilities and phase transitions.