Quantum Effects of Strain Influence on the Dopant Behavior in Semiconductors

In most fields of physics, applying external strain (pressure) provides an important technique to investigate and tune the properties of materials. Quite often the theoretical treatment is based on the continuum elastic model, in which its validity is still under debate. In this talk, by using quantum mechanical theoretical analysis, we show that if the occupation change of different orbitals caused by the strain is negligible, the continuum elastic model is valid, otherwise it will fail. Our theory is confirmed by first-principles calculation of Mn-doped GaAs system. Moreover, we show that under compressive strain the hole density, thus the Curie temperature can increase in Mn-doped spintronic materials.