Journal article

Publication year: 2020

Journal: Scientific Reports

Volume number: 10

Issue number: 1

ISSN: 2045-2322

Open access status: Gold

DOI Link: https://doi.org/10.1038/s41598-020-73277-9

Publisher: Nature Research

Abstract: 
Since there are still research interests in the physical properties of quasi-binary thermoelectric Mg2X1-xYx alloys, with X, Y = Si, Ge, Sn, we present an ab initio analysis that yields the relative formation energy and effective masses of the conduction bands, in the whole compositional range x. We base our calculations on the full-relativistic Korringa, Kohn and Rostocker (KKR) Green's functions formalism within the coherent potential approximation (CPA). Formation energies, measured relative to the end Mg2X compounds, show no excess energy for the Mg2Si-Mg2Ge substitution thus indicating a complete solubility. In contrast, concave and asymmetric formation energies for intermediate compositions in the Mg2X-Mg2Sn alloys manifest a miscibility gap. With this basis, we compute and discuss the crossing of the conduction bands observed in n-type Mg2X1-xSnx materials. We present direction- and band-dependent effective masses using a generalized single parabolic band effective mass approximation to discuss anisotropic effects, to interpret available experimental and theoretical data, and to predict intermediate and not yet published transport parameters on these alloys.

Harvard Citation style: Guerra, J., Mahr, C., Giar, M., Czerner, M. and Heiliger, C. (2020) Ab initio calculations of conduction band effective mass parameters of thermoelectric Mg₂X_1-xY_x (X, Y = Si, Ge, Sn) alloys, Scientific Reports, 10(1), Article 16333. https://doi.org/10.1038/s41598-020-73277-9

APA Citation style: Guerra, J., Mahr, C., Giar, M., Czerner, M., & Heiliger, C. (2020). Ab initio calculations of conduction band effective mass parameters of thermoelectric Mg₂X_1-xY_x (X, Y = Si, Ge, Sn) alloys. Scientific Reports. 10(1), Article 16333. https://doi.org/10.1038/s41598-020-73277-9