Journal article

Publication year: 2018

Journal: Physical Review Materials

Volume number: 2

Issue number: 10

ISSN: 2475-9953

DOI Link: https://doi.org/10.1103/PhysRevMaterials.2.104605

Publisher: American Physical Society

Abstract: 
Mg2X1-xYx thermoelectric materials and their pseudobinary related alloys, for X, Y = Si,Ge,Sn, have been the subject of intense research activity. Studies have revealed their electronic nature, but important properties are still unclear or missing in the case of intermediate solid solutions. Within the CPA-KKR formalism, in the full-relativistic description, we observe stronger deviations from Vegard's law as the lattice constant difference increases. We compute the Bloch spectral density function to map a local-parabolic band structure in the alloys, whenever the disorder-induced broadening is small. We trace nonlinear trends for the indirect and direct band gaps, spin-orbit coupling and the crossing between the low-lying conduction bands observed in the Mg2X1-3Snx systems. Our computations show that the broadening of the heavy- and light-hole bands is the smallest, but, in either case, we discuss the trends and anisotropy effects of band- and direction-dependent effective masses.

Harvard Citation style: Guerra, J., Mahr, C., Giar, M., Czerner, M. and Heiliger, C. (2018) Ab initio calculations of electronic band structure and effective-mass parameters of thermoelectric Mg₂X_1-xY_x(X, Y = Si, Ge, or Sn) pseudobinary alloys, PHYSICAL REVIEW MATERIALS, 2(10), Article 104605. https://doi.org/10.1103/PhysRevMaterials.2.104605

APA Citation style: Guerra, J., Mahr, C., Giar, M., Czerner, M., & Heiliger, C. (2018). Ab initio calculations of electronic band structure and effective-mass parameters of thermoelectric Mg₂X_1-xY_x(X, Y = Si, Ge, or Sn) pseudobinary alloys. PHYSICAL REVIEW MATERIALS. 2(10), Article 104605. https://doi.org/10.1103/PhysRevMaterials.2.104605