{"id":111,"date":"2012-06-21T10:46:28","date_gmt":"2012-06-21T16:46:28","guid":{"rendered":""},"modified":"2013-10-26T06:16:25","modified_gmt":"2013-10-25T21:16:25","slug":"pbtio3%e3%81%ae%e6%8c%af%e5%8b%95%e8%a7%a3%e6%9e%90-phonon_pbtio3","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=111","title":{"rendered":"PbTiO3\u306e\u632f\u52d5\u89e3\u6790 PHONON_PbTiO3"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

\u6b63\u65b9\u6676PbTiO3<\/sub>\u7d50\u6676\u306e\u683c\u5b50\u632f\u52d5\u89e3\u6790\u3092\u884c\u3046\u3002<\/p>\n

\u5b9f\u884c\u74b0\u5883<\/h3>\n

CPU: Intel Xeon X5660 2.8 GHz<\/span><\/p>\n

GPU:<\/span><\/p>\n

Memory:<\/span><\/p>\n

HDD:<\/span><\/p>\n

\u8a73\u7d30\u8aac\u660e<\/h3>\n\n\n\n\n\t<\/colgroup>\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n\n
\n\t\t\t\t\u9805\u76ee<\/th>\n\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n
\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n\n\t\t\t\t\u632f\u52d5\u89e3\u6790<\/td>\n<\/tr>\n
\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n
\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n\n\t\t\t\tk\u70b96\u4e26\u5217<\/td>\n<\/tr>\n
\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\t837\u79d2<\/td>\n<\/tr>\n
\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n
\n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n
\n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tPb 1\u500b Ti 1\u500b O 3\u500b<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta = 3.9271 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 4.4131 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u6b63\u65b9<\/td>\n<\/tr>\n
\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\tPb_ggapbe_us_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\tTi_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\t\u78c1\u6027<\/th>\n\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n
\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n
\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n\n\t\t\t\t4×4×4<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tmdkosugi → rmm3<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tpulay, amix=0.4<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-9 3\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\t\u683c\u5b50\u632f\u52d5\u89e3\u6790\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n
\n\t\t\t\t\u5909\u4f4d\u91cf\uff1a0.1 bohr (\u30c7\u30d5\u30a9\u30eb\u30c8\u5024)<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tpiezo\/PbTiO3\/phonon<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n