{"id":135,"date":"2012-06-22T18:37:28","date_gmt":"2012-06-22T09:37:28","guid":{"rendered":""},"modified":"2013-10-26T06:07:29","modified_gmt":"2013-10-25T21:07:29","slug":"lifepo4%e3%81%aedft-u%e8%a7%a3%e6%9e%90-dftu_lifepo4","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=135","title":{"rendered":"LiFePO4\u306eDFT+U\u89e3\u6790 DFTU_LiFePO4"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

LiFePO4<\/sub>\u7d50\u6676\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001DFT+U\u6cd5\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3059\u308b\u3002U\u3092\u5165\u308c\u306a\u3044\u5834\u5408\u306e\u7d50\u679c\u3082\u5408\u308f\u305b\u3066\u89e3\u6790\u3059\u308b\u3053\u3068\u306b\u3088\u3063\u3066\u3001\u72b6\u614b\u5bc6\u5ea6\u304c\u6539\u5584\u3059\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3059\u308b\u3002<\/p>\n

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

CPU: Intel Xeon X5660 2.80GHz<\/p>\n

GPU:<\/p>\n

Memory:<\/p>\n

HDD:<\/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\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\tDFT+U\u6a5f\u80fd<\/td>\n<\/tr>\n
\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6a5f\u80fd<\/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\t1236.84430 \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\tLi 4 \u500b Fe up 2\u500b Fe down 2\u500b P 4\u500b O 16\u500b<\/td>\n<\/tr>\n
\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta =10.3904 Å<\/td>\n<\/tr>\n
\n\t\t\t\tb = 6.0483 Å<\/td>\n<\/tr>\n
\n\t\t\t\tc = 4.7259 Å<\/td>\n<\/tr>\n
\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n\n\t\t\t\t\u76f4\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\tFe_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\tLi_ggapbe_nc_01.pp<\/td>\n<\/tr>\n
\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n
\n\t\t\t\tP_ggapbe_us_01.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\t2×4×6<\/td>\n<\/tr>\n
\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tmodified Kosugi<\/td>\n<\/tr>\n
\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n\n\t\t\t\tbroyden2 amix=0.1<\/td>\n<\/tr>\n
\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n\n\t\t\t\t1e-8 2\u56de<\/td>\n<\/tr>\n
\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\tDFT+U\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t\u3000\u9244\u306ed\u8ecc\u9053\u306b4.3 eV\u306eU<\/td>\n<\/tr>\n
\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n
\n\t\t\t\t\u3000\u56db\u9762\u4f53\u6cd5\u3092\u4f7f\u7528<\/td>\n<\/tr>\n
\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tdftu\/LiCoO2 \u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

 <\/p>\n