{"id":68,"date":"2012-05-31T11:46:44","date_gmt":"2012-05-31T17:46:44","guid":{"rendered":""},"modified":"2013-10-26T06:17:17","modified_gmt":"2013-10-25T21:17:17","slug":"bao-si001%e7%95%8c%e9%9d%a2%e3%81%ae%e5%b1%80%e6%89%80%e7%8a%b6%e6%85%8b%e5%af%86%e5%ba%a6%e9%83%a8%e3%83%bb%e5%88%86%e9%9b%bb%e8%8d%b7%e5%af%86%e5%ba%a6%e3%80%80layerdos_baosi001","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=68","title":{"rendered":"BaO-Si(001)\u754c\u9762\u306e\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u90e8\u30fb\u5206\u96fb\u8377\u5bc6\u5ea6\u3000LAYERDOS_BaoSi001"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u300cBaO-Si001\u754c\u9762\u306e\u69cb\u9020\u6700\u9069\u5316\u300d\u306b\u304a\u3044\u3066\u5b9f\u884c\u3059\u308b\u69cb\u9020\u6700\u9069\u5316\u306e\u7d50\u679c\u3092\u3082\u3068\u306b\u3001BaO-Si001\u754c\u9762\u306e\u5c40\u6240\u7684\u306a\u96fb\u5b50\u72b6\u614b\u3092\u89e3\u6790\u3059\u308b\u3002\u754c\u9762\u69cb\u9020\u3092\u7406\u89e3\u3059\u308b\u305f\u3081\u306b\u6709\u7528\u306a\u5c64\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u306e\u8a08\u7b97\u3092\u5b9f\u884c\u3059\u308b\u3002<\/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<p><img alt=\"\" src=\"\/kdb\/out\/i68_1.png\" style=\"width: 182px; height: 164px;\" \/><\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<table border=\"1\" cellpadding=\"1\" cellspacing=\"1\">\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\u30d0\u30f3\u30c92\u4e26\u5217 <strong>k<\/strong>\u70b93\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-\u7d76\u7e01\u4f53\u754c\u9762<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u5468\u671f\u6027<\/td>\n<td>\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u7d44\u6210<\/td>\n<td>\n\t\t\t\tBa 6\u539f\u5b50, O 8\u539f\u5b50, Si 5\u539f\u5b50<\/td>\n<\/tr>\n<tr>\n<td>\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/td>\n<td>\n\t\t\t\t<em>a<\/em> =3.83958982184 &Aring;<br \/>\n\t\t\t\t<em>c <\/em>= 27.15<\/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\u6b63\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<br \/>\n\t\t\t\tBa_ggapbe_us_01.pp<br \/>\n\t\t\t\tO_ggapbe_us_02.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\t25 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\t10&times;10&times;1<\/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-8 3\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\u5c64\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\/i68_2.png\" \/><\/p>\n<ul>\n<li>\n<p>\u5c64\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/p>\n<\/li>\n<\/ul>\n<p>Si\u306e&ldquo;\u30d0\u30eb\u30af\u9818\u57df&rdquo;\u3001\u754c\u9762\u4ed8\u8fd1\u3001BaO\u306e&ldquo;\u30d0\u30eb\u30af\u9818\u57df&rdquo;\u306e\u5c64\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u3092\u793a\u3059\u3002\u5c64\u3054\u3068\u306b\u96fb\u5b50\u72b6\u614b\u304c\u5909\u5316\u3057\u3066\u3044\u304f\u69d8\u5b50\u304c\u5206\u304b\u308b\u3002<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i68_3.png\" \/><\/p>\n<p>\u30d5\u30a7\u30eb\u30df\u30a8\u30cd\u30eb\u30ae\u30fc\u4ed8\u8fd1\u306e\u90e8\u5206\u96fb\u8377\u5bc6\u5ea6\u3092\u53ef\u8996\u5316\u3057\u305f\u69d8\u5b50\u304c\u4e0b\u56f3\u3067\u3042\u308b\u3002<\/p>\n<p>\u3010-0.05eV\u304b\u30890 eV\u306e\u96fb\u8377\u5bc6\u5ea6\uff08\u5360\u6709\u72b6\u614b\u306e\u96fb\u8377\u5bc6\u5ea6\uff09\u3011<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i68_1.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u30100 eV\u304b\u30890.05 eV\u306e\u96fb\u8377\u5bc6\u5ea6\uff08\u975e\u5360\u6709\u72b6\u614b\u306e\u96fb\u8377\u5bc6\u5ea6\uff09\u3011<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i68_5.png\" \/><\/p>\n<p>&nbsp;<\/p>\n<p>\u56f3\u3088\u308a\u3001\u5360\u6709\u72b6\u614b\u3067\u306f\u30b7\u30ea\u30b3\u30f3\u304a\u3088\u3073\u305d\u306e\u754c\u9762\u306b\u96fb\u5b50\u304c\u5b58\u5728\u3059\u308b\u306e\u306b\u5bfe\u3057\u975e\u5360\u6709\u72b6\u614b\u3067\u306f\u754c\u9762\u306b\u306f\u96fb\u5b50\u304c\u307b\u3068\u3093\u3069\u5b58\u5728\u3057\u306a\u3044\u3053\u3068\u304c\u7406\u89e3\u3067\u304d\u308b\u3002<\/p>\n<p>&nbsp;<\/p>\n<ul>\n<li>\n\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc : dos\/BaOSi<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n<p>&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u300cBaO-Si001\u754c\u9762\u306e\u69cb\u9020\u6700\u9069\u5316\u300d\u306b\u304a\u3044\u3066\u5b9f\u884c\u3059\u308b\u69cb\u9020\u6700\u9069\u5316\u306e\u7d50\u679c\u3092\u3082\u3068\u306b\u3001BaO-Si001\u754c\u9762\u306e\u5c40\u6240\u7684\u306a\u96fb\u5b50\u72b6\u614b\u3092\u89e3\u6790\u3059\u308b\u3002\u754c\u9762\u69cb\u9020\u3092\u7406\u89e3\u3059\u308b\u305f\u3081\u306b\u6709\u7528\u306a\u5c64\u5206\u5272\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6\u306e\u8a08\u7b97\u3092\u5b9f\u884c\u3059\u308b\u3002 \u5229\u7528\u6a5f\u80fd \u72b6\u614b [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=68\">\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\/68"}],"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=68"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/68\/revisions"}],"predecessor-version":[{"id":277,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/68\/revisions\/277"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=68"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=68"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=68"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}