Electronic and magnetic properties of MnSnAS2

We have synthesized MnSnAS(2) single crystals using the vertical temperature gradient solidification method. The crystal structure of MnSnAS(2) is chalcopyrites, which are "genealogically" related to the more familiar tetrahedrally-coordinated zinc-blende materials, with lattice constants of a = 5.794 Angstrom, c = 11.365 Angstrom. Using the experimentally determined lattice constants and crystal structure, we carried out first principles electronic structure calculations, using the full-potential linearized augmented plane wave (FLAPW) method in the local density approximation (LDA). The lowest total energies were observed for the AFM state, indicating that AFM ordering in the system is energetically favored at 0 K. We find that MnSnAS2 is metallic in the electronic calculation. Interestingly, MnSnA(2) exhibited ferromagnetism with Tc = 328 K. (C) 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.