Ab initio characterization of beta-MnAs

作者：Paduani C^*

来源：Solid State Communications, 2010, 150(47-48): 2294-2298.

DOI：10.1016/j.ssc.2010.10.021

• Pnictides
• Electronic structure
• FLAPW
• Fermi surfaces

In this work is studied the electronic structure and phase stability of orthorhombic (B31) beta-MnAs, which is compared with hexagonal (B8(2))alpha-MnAs. In both phases the magnetic moment on the Mn atom decreases monotonically under lattice compression. The electronic effect which arises from the alpha -> beta geometrical distortion with increasing temperature is reminiscent of a second-order static Jahn-Teller effect. From the characteristics of the calculated Fermi surfaces is found evidence for the larger resistivity experimentally observed in the beta-phase, which exhibits unfavorable conditions for the formation of open orbits. The results indicate that the structural transition (318 K) is driven by nesting of the Fermi surfaces.

• 出版日期2010-12