The In DX center and the DX-like configuration of the Cd host atom were investigated by using density functional theory. A simultaneous calculation of the atomic structure and the electric field gradient permitted correlation of the theoretically predicted structure of the DX center with the electric field gradient deduced from radioactive 111In/111Cd probe atoms in In-doped material.

Density Functional Theory Calculations Establish the Experimental Evidence of the DX Center Atomic Structure in CdTe. S.Lany, H.Wolf, T.Wichert: Physical Review Letters, 2004, 92[22], 225504 (3pp)