{"id":137,"date":"2012-06-22T18:53:41","date_gmt":"2012-06-22T09:53:41","guid":{"rendered":""},"modified":"2013-10-26T06:06:49","modified_gmt":"2013-10-25T21:06:49","slug":"%e9%85%b8%e7%b4%a0%e6%ac%a0%e6%90%8d%e3%81%ae%e3%81%82%e3%82%8b%e3%83%ab%e3%83%81%e3%83%ab%e5%9e%8btio2%e7%b5%90%e6%99%b6%e3%81%aehse06%e3%83%8f%e3%82%a4%e3%83%96%e3%83%aa%e3%83%83%e3%83%89%e6%b1%8e","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=137","title":{"rendered":"\u9178\u7d20\u6b20\u640d\u306e\u3042\u308b\u30eb\u30c1\u30eb\u578bTiO2\u7d50\u6676\u306eHSE06\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u306b\u3088\u308b\u72b6\u614b\u5bc6\u5ea6\u89e3\u6790 HSE06_TiO2_rutile_ovac"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30eb\u30c1\u30eb\u578bTiO<sub>2<\/sub>\u7d50\u6676\u306b\u9178\u7d20\u7a7a\u5b54\u30921\u3064\u5c0e\u5165\u3057\u305f\u7cfb\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u6cd5\u306b\u3088\u3063\u3066\u8a55\u4fa1\u3059\u308b\u30021&times;1&times;2\u306e\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3057\u3001\u7d50\u679c\u5f97\u3089\u308c\u308b8\u3064\u306e\u9178\u7d20\u539f\u5b50\u306e\u3046\u30611\u3064\u3092\u629c\u304f\u3053\u3068\u306b\u3088\u3063\u3066\u539f\u5b50\u914d\u7f6e\u3092\u7528\u610f\u3057\u305f\u3002\u305d\u306e\u69cb\u9020\u306f\u3001\u4e0b\u56f3\u306e\u3088\u3046\u306a\u3082\u306e\u3067\u3042\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i137_1.png\" style=\"width: 211px; height: 190px;\" \/><\/p>\n<p>\u56f3\u4e2d\u306b\u304a\u3044\u3066\u306f\u3001\u7834\u7dda\u3067\u63cf\u304b\u308c\u305f\u5186\u304c\u9178\u7d20\u7a7a\u5b54\u3067\u3042\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u8a08\u7b97\u306b\u3042\u305f\u3063\u3066\u3001\u901a\u5e38\u306e\u30a6\u30eb\u30c8\u30e9\u30bd\u30d5\u30c8\u578b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u306f\u306a\u304f\u30ce\u30eb\u30e0\u4fdd\u5b58\u578b\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3092\u884c\u3046\u3002\u307e\u305f\u3001\u69cb\u9020\u6700\u9069\u5316\u306f\u5b9f\u65bd\u3057\u306a\u3044\u3002<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU: Intel Xeon X5660 2.80GHz<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<table border=\"2\" cellpadding=\"0\" cellspacing=\"0\" width=\"434\">\n<colgroup>\n<col \/>\n<col \/>\n\t<\/colgroup>\n<thead>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\" style=\"width: 251px;\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6a5f\u80fd<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tk\u70b920\u4e26\u5217<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t75000 \u79d2<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u7d76\u7e01\u4f53<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u5468\u671f\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u7d44\u6210<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tTi 4\u500b O 7\u500b<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n<td style=\"width:251px;\">\n\t\t\t\ta =4.5924021522 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tc = 5.915002772&Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u6b63\u65b9<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 184px;\">\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tTi_ggapbe_nc_02.gncpp2<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 251px;\">\n\t\t\t\tO_ggapbe_nc.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u78c1\u6027<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t65 Rydberg<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t4&times;4&times;3<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tlm+msd&rarr;rmm3<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n<td style=\"width:251px;\">\n\t\t\t\tpulay amix=0.1<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n<td style=\"width:251px;\">\n\t\t\t\t1e-8 3\u56de<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"109\" rowspan=\"6\" scope=\"row\" style=\"height: 109px; width: 184px;\">\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n<th style=\"width: 251px; background-color: rgb(153, 153, 153);\">\n\t\t\t\t\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u5229\u7528\u3059\u308b\u6c4e\u95a2\u6570\uff1aHSE06<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t&nbsp; &alpha;=0.25<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t&nbsp; &omega;=0.106<\/td>\n<\/tr>\n<tr height=\"18\">\n<th scope=\"row\" style=\"height: 18px; width: 251px; background-color: rgb(153, 153, 153);\">\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 251px;\">\n\t\t\t\t\u3000\u56db\u9762\u4f53\u6cd5\u3092\u4f7f\u7528<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 184px;\">\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n<td style=\"width:251px;\">\n\t\t\t\thyb\/TiO2_ovac\/HSE06\u4ee5\u4e0b<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t<strong>\u8a08\u7b97\u7d50\u679c<\/strong><\/li>\n<\/ul>\n<p>\u4e0b\u56f3\u306b\u3001\u5f97\u3089\u308c\u305f\u72b6\u614b\u5bc6\u5ea6\u56f3\u3092\u793a\u3059\u3002\u6bd4\u8f03\u306e\u305f\u3081\u3001\u901a\u5e38\u306ePBE\u6c4e\u95a2\u6570\u3067\u5f97\u3089\u308c\u305f\u7d50\u679c\u3068\u3068\u3082\u306b\u793a\u3059\u3002<\/p>\n<p class=\"rtecenter\"><img alt=\"\" src=\"\/kdb\/out\/i137_2.png\" \/><\/p>\n<p>\u8ca0\u306b\u5e2f\u96fb\u3059\u308b\u9178\u7d20\u539f\u5b50\u3092\u629c\u3044\u3066\u3044\u308b\u306e\u3067\u3001\u4f1d\u5c0e\u5e2f\u306b\u96fb\u5b50\u306e\u3064\u307e\u3063\u305fn\u578b\u534a\u5c0e\u4f53\u7684\u306a\u72b6\u614b\u5bc6\u5ea6\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\u3053\u3068\u306fPBE, HSE06\u5171\u901a\u3067\u3042\u308b\u3002\u3057\u304b\u3057\u3001\u4e21\u624b\u6cd5\u3067\u30d5\u30a7\u30eb\u30df\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u4f1d\u5c0e\u5e2f\u306e\u5e95\u306e\u30ae\u30e3\u30c3\u30d7\u306f\u5927\u304d\u304f\u7570\u306a\u308b\u3002PBE\u306e\u5834\u5408\u306f\u7d040.35 eV\u3067\u3042\u308b\u306e\u306b\u5bfe\u3057\u3001HSE06\u3067\u306f0.93 eV\u3068\u3044\u3046\u5024\u304c\u5f97\u3089\u308c\u3066\u3044\u308b\u3002\u69cb\u9020\u6700\u9069\u5316\u306f\u5b9f\u65bd\u3057\u3066\u304a\u3089\u305a\u3001\u5358\u4f4d\u80de\u3082\u5b9f\u969b\u306e\u9178\u7d20\u7a7a\u5b54\u3092\u8a55\u4fa1\u3059\u308b\u306b\u306f\u5c0f\u3055\u3059\u304e\u308b\u3068\u601d\u308f\u308c\u308b\u306e\u3067\u5b9f\u6e2c\u5024\u3068\u306e\u6bd4\u8f03\u306f\u56f0\u96e3\u3067\u3042\u308b\u304c\u3001\u30ae\u30e3\u30c3\u30d7\u306e\u904e\u5c0f\u8a55\u4fa1\u304c\u6539\u5584\u3055\u308c\u3066\u3044\u308b\u3082\u306e\u3068\u8003\u3048\u3089\u308c\u308b\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30eb\u30c1\u30eb\u578bTiO2\u7d50\u6676\u306b\u9178\u7d20\u7a7a\u5b54\u30921\u3064\u5c0e\u5165\u3057\u305f\u7cfb\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u3001\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u6c4e\u95a2\u6570\u6cd5\u306b\u3088\u3063\u3066\u8a55\u4fa1\u3059\u308b\u30021&times;1&times;2\u306e\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3092\u4f5c\u6210\u3057\u3001\u7d50\u679c\u5f97\u3089\u308c\u308b8\u3064\u306e\u9178\u7d20\u539f\u5b50\u306e\u3046\u30611\u3064\u3092\u629c\u304f\u3053\u3068\u306b\u3088\u3063\u3066\u539f\u5b50 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=137\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":50,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[106],"tags":[149,150],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/137"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/50"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=137"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/137\/revisions"}],"predecessor-version":[{"id":222,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/137\/revisions\/222"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=137"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=137"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=137"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}