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The compound-tunable embedding potential (CTEP) method is applied to studyactinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$.Two one-center clusters centered on Ca and Y are built and 20 substitutions ofCa and Y with U, Np, Pu, Am, and Cm in four different oxidation states weremade for each cluster. Geometry relaxation is performed for each resultingstructure, and electronic properties are analyzed by evaluating the spindensity distribution and X-ray emission spectra chemical shifts. Though thestudied embedded clusters with actinides having the same oxidation state arefound in general to yield similar local structure distortions, for Am and Cm inhigh "starting" oxidation states the electron transfer from the environment wasfound, resulting in decrease of their oxidation states, while for "starting"U$^{\rm III}$ state the electron transfer goes in the opposite direction,resulting in increase of its oxidation state to U$^{\rm IV}$.  The U substitutions are additionally studied with the use of multi-centermodels, which can provide both more structural and electronic relaxation andalso include charge-compensating vacancies. For "starting" U$^{\rm VI}$ case,the decrease in oxidation state similar to that of Am$^{\rm VI}$ and Cm$^{\rmVI}$ in one-center clusters is observed in our calculations but in a differentway.  Since the really synthesized YNbTiO$_6$ structures can not be considered asperfect (periodic) crystals because the Nb and Ti atoms are statisticallydistributed within them occupying the same Wyckoff positions, different Ti$\leftrightarrow$ Nb substitutions are studied and corresponding structuralchanges are estimated.

Electronic structure study of YNbTiO$_6$ vs. CaNb$_2$O$_6$ with U, Pu  and minor actinide substitutions using compound-tunable embedding potential  method