{"id":118,"date":"2012-06-21T13:09:19","date_gmt":"2012-06-21T19:09:19","guid":{"rendered":""},"modified":"2013-10-26T06:16:25","modified_gmt":"2013-10-25T21:16:25","slug":"litao3%e3%81%ae%e8%aa%98%e9%9b%bb%e9%96%a2%e6%95%b0%e8%a7%a3%e6%9e%90-dielectric_litao3","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=118","title":{"rendered":"LiTaO3\u306e\u8a98\u96fb\u95a2\u6570\u89e3\u6790 DIELECTRIC_LiTaO3"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u4e09\u65b9\u6676LiTaO3\u7d50\u6676\u306e\u8a98\u96fb\u7387\u8a08\u7b97\u3092\u884c\u3046\u3002<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU: Intel Xeon X5450 3 GHz<\/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=\"452\">\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: 189px;\">\n\t\t\t\t\u9805\u76ee<\/th>\n<th scope=\"col\" style=\"width: 263px;\">\n\t\t\t\t\u8aac\u660e<\/th>\n<\/tr>\n<\/thead>\n<tbody>\n<tr height=\"18\">\n<th height=\"55\" rowspan=\"3\" scope=\"row\" style=\"height: 55px; width: 189px;\">\n\t\t\t\t\u5229\u7528\u6a5f\u80fd<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u632f\u52d5\u89e3\u6790<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u30d9\u30ea\u30fc\u4f4d\u76f8\u89e3\u6790<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u96fb\u5b50\u7cfb\u8a98\u96fb\u7387\u89e3\u6790<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u8a08\u7b97\u30bf\u30a4\u30d7<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u8907\u6570\u56de\u306e\u8a08\u7b97<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u4e26\u5217\u6570<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u3000<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u53c2\u7167\u8a08\u7b97\u6642\u9593<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u3000<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u7cfb\u306e\u7a2e\u985e<\/th>\n<td style=\"width:263px;\">\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: 189px;\">\n\t\t\t\t\u5468\u671f\u6027<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t3\u6b21\u5143<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u7d44\u6210<\/th>\n<td style=\"width:263px;\">\n\t\t\t\tLi 2\u500b Ta 2\u500b O 6\u500b<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"37\" rowspan=\"2\" scope=\"row\" style=\"height: 37px; width: 189px;\">\n\t\t\t\t\u683c\u5b50\u5b9a\u6570<\/th>\n<td style=\"width:263px;\">\n\t\t\t\ta = 5.16788290788 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 19px; width: 263px;\">\n\t\t\t\tc = 13.9099253137 &Aring;<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u30d6\u30e9\u30d9\u30fc\u683c\u5b50<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u4e09\u65b9<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"55\" rowspan=\"3\" scope=\"row\" style=\"height: 55px; width: 189px;\">\n\t\t\t\t\u64ec\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30d5\u30a1\u30a4\u30eb<\/th>\n<td style=\"width:263px;\">\n\t\t\t\tLi_ggapbe_nc_01.pp<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\tO_ggapbe_us_02.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\tTa_ggapbe_us_03.pp<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u78c1\u6027<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t\u306a\u3057<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u30ab\u30c3\u30c8\u30aa\u30d5\u30a8\u30cd\u30eb\u30ae\u30fc<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t25 Rydberg<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\tk\u70b9\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t3&times;3&times;3<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u6ce2\u52d5\u95a2\u6570\u30bd\u30eb\u30d0\u30fc<\/th>\n<td style=\"width:263px;\">\n\t\t\t\tDavidson &rarr; rmm3<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u96fb\u8377\u5bc6\u5ea6\u6df7\u5408\u6cd5<\/th>\n<td style=\"width:263px;\">\n\t\t\t\tpulay, amix=0.4<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u53ce\u675f\u5224\u5b9a<\/th>\n<td style=\"width:263px;\">\n\t\t\t\t1e-9 3\u56de<\/td>\n<\/tr>\n<tr height=\"18\">\n<th height=\"127\" rowspan=\"7\" scope=\"row\" style=\"height: 127px; width: 189px;\">\n\t\t\t\t\u305d\u306e\u307b\u304b\u306e\u8a2d\u5b9a<\/th>\n<th style=\"width: 263px; background-color: rgb(153, 153, 153);\">\n\t\t\t\t\u683c\u5b50\u632f\u52d5\u89e3\u6790\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u5909\u4f4d\u91cf\uff1a0.1 bohr (\u30c7\u30d5\u30a9\u30eb\u30c8\u5024)<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u3000<\/td>\n<\/tr>\n<tr height=\"18\">\n<th scope=\"row\" style=\"height: 18px; width: 263px; background-color: rgb(153, 153, 153);\">\n\t\t\t\t\u30dc\u30eb\u30f3\u96fb\u8377\u8a08\u7b97\u306e\u8a2d\u5b9a<\/th>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u5909\u4f4d\uff1a0.1 bohr<\/td>\n<\/tr>\n<tr height=\"18\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u9006\u683c\u5b50\u30d9\u30af\u30c8\u30eb\u306e\u9762\u5185\u5206\u5272\u6570\uff1a6&times;6<\/td>\n<\/tr>\n<tr height=\"19\">\n<td scope=\"row\" style=\"height: 18px; width: 263px;\">\n\t\t\t\t\u9006\u683c\u5b50\u30d9\u30af\u30c8\u30eb\u306e\u7dda\u4e0a\u306e\u5206\u5272\u6570\uff1a15<\/td>\n<\/tr>\n<tr height=\"19\">\n<th height=\"19\" scope=\"row\" style=\"height: 19px; width: 189px;\">\n\t\t\t\t\u4f5c\u696d\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/th>\n<td style=\"width:263px;\">\n\t\t\t\tpiezo\/LiTaO3\u4ee5\u4e0b\u306e\u30b5\u30d6\u30c7\u30a3\u30ec\u30af\u30c8\u30ea\u30fc<\/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>\u30dc\u30eb\u30f3\u96fb\u8377<br \/>\n\tLi 1<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.11813&nbsp;&nbsp;&nbsp; 0.23133&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp; -0.21935&nbsp;&nbsp;&nbsp; 1.14903&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 1.04434 ]<\/p>\n<p>\tLi 2<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.11813&nbsp;&nbsp; -0.20414&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.21613&nbsp;&nbsp;&nbsp; 1.14903&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 1.04434 ]<\/p>\n<p>\tTa 1<br \/>\n\t[&nbsp;&nbsp;&nbsp; 7.25041&nbsp;&nbsp;&nbsp; 1.72965&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp; -1.71766&nbsp;&nbsp;&nbsp; 7.28132&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 7.56615 ]<\/p>\n<p>\tTa 2<br \/>\n\t[&nbsp;&nbsp;&nbsp; 7.25041&nbsp;&nbsp; -1.70246&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.71444&nbsp;&nbsp;&nbsp; 7.28132&nbsp;&nbsp;&nbsp; 0.00000 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp;&nbsp; 7.56615 ]<\/p>\n<p>\tO 1<br \/>\n\t[&nbsp;&nbsp; -1.60134&nbsp;&nbsp;&nbsp; 0.01618&nbsp;&nbsp; -0.08330 ]<br \/>\n\t[&nbsp;&nbsp; -0.23430&nbsp;&nbsp; -4.01437&nbsp;&nbsp; -1.85646 ]<br \/>\n\t[&nbsp;&nbsp; -0.12094&nbsp;&nbsp; -1.83817&nbsp;&nbsp; -2.87397 ]<\/p>\n<p>\tO 2<br \/>\n\t[&nbsp;&nbsp; -3.46430&nbsp;&nbsp; -0.87103&nbsp;&nbsp;&nbsp; 1.65731 ]<br \/>\n\t[&nbsp;&nbsp; -0.99903&nbsp;&nbsp; -2.10644&nbsp;&nbsp;&nbsp; 0.80593 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.57656&nbsp;&nbsp;&nbsp; 0.79206&nbsp;&nbsp; -2.86083 ]<\/p>\n<p>\tO 3<br \/>\n\t[&nbsp;&nbsp; -3.20151&nbsp;&nbsp;&nbsp; 1.11260&nbsp;&nbsp; -1.52116 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.89169&nbsp;&nbsp; -2.36267&nbsp;&nbsp;&nbsp; 0.94594 ]<br \/>\n\t[&nbsp;&nbsp; -1.38429&nbsp;&nbsp;&nbsp; 1.00912&nbsp;&nbsp; -2.86431 ]<\/p>\n<p>\tO 4<br \/>\n\t[&nbsp;&nbsp; -1.60134&nbsp;&nbsp;&nbsp; 0.01101&nbsp;&nbsp;&nbsp; 0.04807 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.23108&nbsp;&nbsp; -4.01437&nbsp;&nbsp; -1.85646 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 0.07338&nbsp;&nbsp; -1.83817&nbsp;&nbsp; -2.87397 ]<\/p>\n<p>\tO 5<br \/>\n\t[&nbsp;&nbsp; -3.33465&nbsp;&nbsp; -1.21982&nbsp;&nbsp;&nbsp; 1.58747 ]<br \/>\n\t[&nbsp;&nbsp; -0.99976&nbsp;&nbsp; -2.28106&nbsp;&nbsp;&nbsp; 1.03741 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.53023&nbsp;&nbsp;&nbsp; 1.02172&nbsp;&nbsp; -2.87397 ]<\/p>\n<p>\tO 6<br \/>\n\t[&nbsp;&nbsp; -3.53393&nbsp;&nbsp;&nbsp; 0.89668&nbsp;&nbsp; -1.68839 ]<br \/>\n\t[&nbsp;&nbsp;&nbsp; 1.11675&nbsp;&nbsp; -2.08178&nbsp;&nbsp;&nbsp; 0.92364 ]<br \/>\n\t[&nbsp;&nbsp; -1.67494&nbsp;&nbsp;&nbsp; 0.85344&nbsp;&nbsp; -2.87397 ]<\/p>\n<p>\t\u96fb\u5b50\u7cfb\u8a98\u96fb\u7387<br \/>\n\txx,yy\uff1a4.44313 zz\uff1a4.33069<br \/>\n\txy,yz,zx\uff1a0<\/p>\n<p>\t\u683c\u5b50\u7cfb\u8a98\u96fb\u7387<\/p>\n<p>\t[39.6754&nbsp;&nbsp;&nbsp;&nbsp; 0.2844&nbsp;&nbsp;&nbsp;&nbsp; 0.0365 ]<br \/>\n\t[ 0.2844&nbsp;&nbsp;&nbsp; 40.1113&nbsp;&nbsp;&nbsp;&nbsp; 0.0780 ]<br \/>\n\t[ 0.0365&nbsp;&nbsp;&nbsp;&nbsp; 0.0780&nbsp;&nbsp;&nbsp; 40.3137 ]<br \/>\n\t&nbsp;<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u4e09\u65b9\u6676LiTaO3\u7d50\u6676\u306e\u8a98\u96fb\u7387\u8a08\u7b97\u3092\u884c\u3046\u3002 \u5b9f\u884c\u74b0\u5883 CPU: Intel Xeon X5450 3 GHz GPU: Memory: HDD: \u8a73\u7d30\u8aac\u660e \u9805\u76ee \u8aac\u660e \u5229\u7528\u6a5f\u80fd \u632f\u52d5\u89e3\u6790 \u30d9\u30ea\u30fc\u4f4d\u76f8\u89e3\u6790 \u96fb\u5b50\u7cfb\u8a98\u96fb [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=118\">\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":[143,7,144],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/118"}],"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=118"}],"version-history":[{"count":1,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/118\/revisions"}],"predecessor-version":[{"id":243,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/118\/revisions\/243"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=118"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=118"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=118"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}