An Efficient Method for Calculating Host and Defect Deformation Potential Based on the Concept of Quantum Electronic Stress

Feng Liu
University of Utah

In this talk, I will introduce a new concept of quantum electronic stress (QES) to elucidate extrinsic electronic effects on the stress state of solids and thin films in the absence of lattice strain [1]. Within density functional theory, a formal expression of QES (?QE) is derived in relation to deformation potential of electronic states (P) and variation of electron density (dn), TQE=P(dn) as a quantum analog of classical Hooke’s law. This linear relation provides an efficient way to derive the deformation potential of both host and defect electronic states of intrinsic and doped semiconductors from first-principles calculations. Examples of n- and p-type doped Si and GaAs of several dopants will be discussed.

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