Equation of state for charge-doping-induced deformation and hardening in cubic crystals. PHYSICAL REVIEW B. 2017

Charge doping would inevitably induce strain, which can significantly influence device performance but cannot be directly predicted by classical mechanical laws. Here we present a set of equations of states for deformable cubic crystals subjected to charge doping by introducing the quantum electronic stress at fixed lattice as equivalent mechanical pressure into the classical hydrostatic pressure-vs-deformation equations. The equations are proved to be efficient for all the cubic crystals considered in this work (diamond, Si, Ge, GaAs, Al, and ZrO2) by first-principles calculations. The proposed method and presented equations should pave a convenient way to predict doping effects on device performance.