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We use first-principles calculations to investigate the interplay betweenstrain and the charge state of point defect impurities in complex oxides. Ourwork is motivated by recent interest in using defects as active elements toprovide novel functionality in coherent epitaxial films. Using oxygen vacanciesas model point defects, and CaMnO$_3$ and MnO as model materials, we calculatethe changes in internal strain caused by changing the charge state of thevacancies, and conversely the effect of strain on charge-state stability. Ourresults show that the charge state is a degree of freedom that can be used tocontrol the interaction of defects with strain and hence the concentration andlocation of defects in epitaxial films. We propose the use of field-effectgating to reversibly change the charge state of defects and hence the internalstrain and corresponding strain-induced functionalities.

Interplay between strain, defect charge state and functionality in complex oxides