Ab initio Calculations for SrTiO3 (100) Surface Structure
نویسندگان
چکیده
Results of detailed calculations for SrTiOs (100) surface relaxation and the electronic structure for the two different terminations (SrO and TiO2) are discussed. These are based on ab initio Hartree-Fock (HF) method with electron correlation corrections and Density Functional Theory (DFT) with different exchange-correlation functionals, including hybrid (B3PW, B3LYP) exchange techniques. Results are compared with previous ab initio plane wave LDA calculations. All methods agree well on both surface energies and on atomic displacements. Considerable increase of Ti-O chemical bond covalency nearby the surface is predicted, along with a gap reduction, especially for the TiC>2 termination.
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