Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.

Surface rumples and band gap reductions of cubic BaZrO3 (001) surface studied by means of first-principles calculations

Electronic properties of the (001) surface of cubic BaZrO带隙;BaZrO3;首要原则;表面褶皱surface, band gap, BaZrO带隙;BaZrO3;首要原则;表面褶皱surface, band gap, BaZrO带隙;BaZrO3;首要原则;表面褶皱surface, band gap, BaZrO3, first-principlesProject supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).2006-12-252007-06-11Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, ChinaE-mail： zhangchao40@mail.sdu.edu.cn/qk/85823A/200801/26433200.html{3}$, first-principlesProject supported by the National Basic Research Program of China (Grant No 2007CB607504) and the National Natural Science Foundation of China (Grant No 10474057).2006-12-252007-06-11Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, China;School of Physics and Microelectronics, State Key Laboratory of Crystal Materials,\Shandong University, Jinan 250100, ChinaE-mail： zhangchao40@mail.sdu.edu.cn/qk/85823A/200801/26433200.html6820, 7300, 7115MElectronic properties of the (001) surface of cubic BaZrO$_{3}$ with BaO and ZrO$_{2}$ terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO$_{2}$-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO$_{2}$-terminated surface. Results of surface energy calculations reveal that the BaZrO$_{3}$ surface is likely to be more stable than the PbZrO$_{3}$ surface.