First‐Principles Calculation of Transport and Thermoelectric Coefficients in Liquid Ge₂Sb₂Te₅

Thermoelectric effects play an important role in the programming operations of phase‐change memories. The electrothermal modeling of the device thus requires the knowledge of transport coefficients such as the electrical and thermal conductivities and the Seebeck coefficient at different temperatures. Herein, these transport coefficients of liquid Ge₂Sb₂Te₅ at a few temperatures above melting are calculated by means of density functional molecular dynamics simulations.