{"id":67,"date":"2012-05-31T11:24:18","date_gmt":"2012-05-31T17:24:18","guid":{"rendered":""},"modified":"2013-10-26T06:17:17","modified_gmt":"2013-10-25T21:17:17","slug":"si001%e9%9d%a2%e3%81%ae%e5%b1%80%e6%89%80%e7%8a%b6%e6%85%8b%e5%af%86%e5%ba%a6%e3%80%80aldos_si001","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=67","title":{"rendered":"Si(001)\u9762\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3000ALDOS_Si001"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30b7\u30ea\u30b3\u30f3\u8868\u9762\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u89e3\u6790\u3059\u308b\u3002\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3082\u8a08\u7b97\u3057\u3001\u8868\u9762\u4ed8\u8fd1\u306e\u539f\u5b50\u306e\u72b6\u614b\u5bc6\u5ea6\u5909\u5316\u3092\u8abf\u3079\u308b\u3002\u5229\u7528\u3059\u308b\u521d\u671f\u69cb\u9020\u306f\u30014.3\u3067\u5f97\u3089\u308c\u308b\u6700\u9069\u5316\u3055\u308c\u305f\u4ee5\u4e0b\u306e\u69cb\u9020\u3067\u3042\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i67_1.png\" style=\"width: 175px; height: 157px;\" \/><\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u5229\u7528\u6a5f\u80fd:<\/li>\n<\/ul>\n<p class=\"rteindent1\">\u72b6\u614b\u5bc6\u5ea6<br \/>\n\t\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\" style=\"width: 500px;\">\n<tbody>\n<tr>\n<td>\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/td>\n<td>\n\t\t\t\t1\u56de\u8a08\u7b97<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u4e26\u5217\u6570<\/td>\n<td>\n\t\t\t\t<strong>k<\/strong>\u70b96\u4e26\u5217<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/td>\n<td>\n\t\t\t\t\u534a\u5c0e\u4f53<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u5468\u671f\u6027<\/td>\n<td>\n\t\t\t\t2\u6b21\u5143<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7d44\u6210<\/td>\n<td>\n\t\t\t\tSi 20\u500b<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/td>\n<td>\n\t\t\t\ta= 7.679420223 &Aring;<br \/>\n\t\t\t\tb=3.8397101115 &Aring;<br \/>\n\t\t\t\tc=16.2901924024 &Aring;<br \/>\n\t\t\t\t&nbsp;<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/td>\n<td>\n\t\t\t\t\u76f4\u65b9<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/td>\n<td>\n\t\t\t\tSi_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u78c1\u6027<\/td>\n<td>\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/td>\n<td>\n\t\t\t\t16 Rydberg<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t<strong>k<\/strong>\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/td>\n<td>\n\t\t\t\t6&times;12&times;3<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/td>\n<td>\n\t\t\t\tmdkosugi &rarr; rmm3<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/td>\n<td>\n\t\t\t\tpulay, amix=0.4<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/td>\n<td>\n\t\t\t\t1e-10 1\u56de<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/td>\n<td>\n\t\t\t\t\u72b6\u614b\u5bc6\u5ea6\u8a08\u7b97\u6cd5\uff1a\u56db\u9762\u4f53\u6cd5<br \/>\n\t\t\t\t\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\uff1a\u539f\u5b50\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<p>&nbsp;<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU:\u3000Intel 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<ul>\n<li>\n<p>\u5168\u72b6\u614b\u5bc6\u5ea6<\/p>\n<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i67_2.png\" \/><\/p>\n<ul>\n<li>\n\t\t1\u756a\u76ee\u306e\u539f\u5b50\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\uff08\u30d0\u30c3\u30af\u30eb\u3057\u305fSi\u539f\u5b50\u306e\u3046\u3061\u3001\u5916\u5074\u306e\u65b9\uff09<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i67_3.png\" \/><\/p>\n<ul>\n<li>\n<p>2\u756a\u76ee\u306e\u539f\u5b50\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\uff08\u30d0\u30c3\u30af\u30eb\u3057\u305fSi\u539f\u5b50\u306e\u3046\u3061\u3001\u5185\u5074\u306e\u65b9\uff09<\/p>\n<\/li>\n<\/ul>\n<p><img alt=\"\" src=\"\/kdb\/out\/i67_4.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u8868\u9762\u4ed8\u8fd1\u306eSi\u539f\u5b50\u306e\u72b6\u614b\u5bc6\u5ea6\u306f\u3001\u5168\u72b6\u614b\u5bc6\u5ea6\u3068\u7570\u306a\u308b\u7279\u5fb4\u7684\u306a\u5f62\u72b6\u3092\u3082\u3064\u3053\u3068\u304c\u5206\u304b\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc:&nbsp; dos\/Si\/Si100<\/li>\n<\/ul>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30b7\u30ea\u30b3\u30f3\u8868\u9762\u306e\u72b6\u614b\u5bc6\u5ea6\u3092\u89e3\u6790\u3059\u308b\u3002\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3082\u8a08\u7b97\u3057\u3001\u8868\u9762\u4ed8\u8fd1\u306e\u539f\u5b50\u306e\u72b6\u614b\u5bc6\u5ea6\u5909\u5316\u3092\u8abf\u3079\u308b\u3002\u5229\u7528\u3059\u308b\u521d\u671f\u69cb\u9020\u306f\u30014.3\u3067\u5f97\u3089\u308c\u308b\u6700\u9069\u5316\u3055\u308c\u305f\u4ee5\u4e0b\u306e\u69cb\u9020\u3067\u3042\u308b\u3002 &nbsp; \u5229\u7528\u6a5f\u80fd: \u72b6\u614b\u5bc6\u5ea6 \u5c40\u6240\u72b6\u614b\u5bc6\u5ea6 \u8a08 [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=67\">\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":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/67"}],"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=67"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/67\/revisions"}],"predecessor-version":[{"id":278,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/67\/revisions\/278"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=67"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=67"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=67"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}