First-principles calculations of uniaxial strain effects on manganese in silicon

Uniaxial strain effects on manganese in silicon are investigated using the first-principles calculations. Manganese doping is shown to enhance the increase rate of vertical strain as a function of lateral strain by ∼10%. The formation energy of manganese in silicon decreases by 0.1 eV at a lateral strain of 3.3%. The magnetic moments of manganese remain at 3μ_B being independent of the strain magnitude. These results are found in both substitutional and interstitial tetrahedral manganese. An analysis of detailed calculation results reveals that these properties are realized by the impact of uniaxial strain on the electronic states of manganese.