Pd掺杂对BaTiO3光吸收谱的影响开题报告

1. 研究目的与意义

, 4%, 25 .4%,CdTe

PdBaTiO3TiBaTiO3

PdBaTiO3

2. 研究内容和预期目标

(1)batio3pdbati1-xpdxo3

(2)pdbatio3

3. 研究的方法与步骤

12*2*2batio3pd bati1-xpdxo3

4. 参考文献

[1] j.p. perdew, k. burke, m. ernzerhof, phys. rev. lett. 77 (1996) 3865.

[2] v.i. anisimov, f. aryasetiawan, a.i. lichtenstein, j. phys. condens. matter 9(1997) 767.

[3] p. hohenberg, w. kohn, phys. rev. 136 (1964) b864.

[4] w. kohn, l.j. sham, phys. rev. 140 (1965) a1133.

5. 计划与进度安排

(1) 2022-12-62022-02-19 linuxMaterial StudioVASPVASPOrigin(2) 2022-02-202022-03-12BaTiO₃Pd(3) 2022-03-132022-03-31 (4) 2022-04-012022-04-30VASPPdTiBaTi_1-xPd_xO₃Pd(5) 2022-05-12022-05-14(6) 2022-05-152022-05-28(7) 2022-05-292022-06-14ppt