{"id":95,"date":"2012-06-20T15:17:38","date_gmt":"2012-06-20T21:17:38","guid":{"rendered":""},"modified":"2013-10-26T06:17:16","modified_gmt":"2013-10-25T21:17:16","slug":"%e3%83%ab%e3%83%81%e3%83%ab%e5%9e%8btio2-110%e8%a1%a8%e9%9d%a2%e9%85%b8%e7%b4%a0%e6%ac%a0%e6%90%8d%e3%81%ae%e6%a7%8b%e9%80%a0%e6%9c%80%e9%81%a9%e5%8c%96-strevl_tio2_ovac","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=95","title":{"rendered":"\u30eb\u30c1\u30eb\u578bTiO2 (110)\u8868\u9762\u9178\u7d20\u6b20\u640d\u306e\u69cb\u9020\u6700\u9069\u5316 strevl_TiO2_ovac"},"content":{"rendered":"

\u6982\u8981<\/h3>\n

\u30eb\u30c1\u30eb\u578bTiO2<\/sub>\u306e(110)\u9762\u304b\u3089\u9178\u7d20\u539f\u5b50\u30921\u3064\u53d6\u308a\u9664\u304d\u3001\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3046\u3002\u8868\u9762\u306e\u4f5c\u6210\u65b9\u6cd5\u306f\u3001\u4e0b\u8a18\u306e\u901a\u308a\u3067\u3042\u308b\u3002<\/p>\n

    \n
  1. \n\t\t\u30eb\u30c1\u30eb\u578bTiO2<\/sub>\u306e4×2×2\u306e\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3059\u308b<\/li>\n
  2. \n\t\t\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u306e(110)\u9762\u3092\u4f5c\u6210\u3059\u308b<\/li>\n
  3. \n\t\t2\u914d\u4f4d\u306e\u9178\u7d20\u539f\u5b50\uff08O2c<\/sub>\uff09\u30921\u3064\u53d6\u308a\u9664\u304f<\/li>\n<\/ol>\n

    \u521d\u671f\u306e\u539f\u5b50\u914d\u7f6e\u306f\u4e0b\u56f3\u306e\u3088\u3046\u306a\u3082\u306e\u3067\u3042\u308b\u3002<\/p>\n

    \"\"<\/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\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\u69cb\u9020\u6700\u9069\u5316<\/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\t\u30d0\u30f3\u30c912\u4e26\u5217<\/td>\n<\/tr>\n
    \n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n\n\t\t\t\t52972\u79d2<\/td>\n<\/tr>\n
    \n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n\n\t\t\t\t\u7d76\u7e01\u4f53\u8868\u9762<\/td>\n<\/tr>\n
    \n\t\t\t\t\u5468\u671f\u6027<\/th>\n\n\t\t\t\t2\u6b21\u5143<\/td>\n<\/tr>\n
    \n\t\t\t\t\u7d44\u6210<\/th>\n\n\t\t\t\tTi 32\u500b, O64\u500b<\/td>\n<\/tr>\n
    \n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n\n\t\t\t\ta =11.8300055442 Å<\/td>\n<\/tr>\n
    \n\t\t\t\tb =12.9892748152 Å<\/td>\n<\/tr>\n
    \n\t\t\t\tc =12.00 <\/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\tTi_ggapbe_us_02.pp<\/td>\n<\/tr>\n
    \n\t\t\t\tO_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\tΓ\u70b9\u306e\u307f<\/td>\n<\/tr>\n
    \n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n\n\t\t\t\tlm+msd → 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 2\u56de<\/td>\n<\/tr>\n
    \n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n\n\t\t\t\t\u69cb\u9020\u6700\u9069\u5316\u306e\u8a2d\u5b9a<\/td>\n<\/tr>\n
    \n\t\t\t\t\u529b\u306e\u6700\u5927\u5024\uff1a5e-4 hartree\/bohr<\/td>\n<\/tr>\n
    \n\t\t\t\t\u624b\u6cd5\uff1abfgs\u6cd5<\/td>\n<\/tr>\n
    \n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n\n\t\t\t\tstrevl\/TiO2_110_ovac<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n

     <\/p>\n