{"id":1594,"date":"2024-03-26T15:57:08","date_gmt":"2024-03-26T06:57:08","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=calculation&#038;p=1594"},"modified":"2025-11-17T11:15:09","modified_gmt":"2025-11-17T02:15:09","slug":"casi2fx","status":"publish","type":"calculation","link":"https:\/\/matlantis.com\/ja\/calculation\/casi2fx\/","title":{"rendered":"\u5c64\u72b6\u6750\u6599CaSi<sub>2<\/sub>F<sub>x<\/sub> (0&lt;x &lt;1.5)\u306e\u76f8\u5909\u614b"},"content":{"rendered":"<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\t\t<p><p>\u5c64\u72b6\u6750\u6599CaSi<sub>2<\/sub>\u306f\u5358\u539f\u5b50\u5c64\u306eCa\u3068Si\u3068\u304c\u4ea4\u4e92\u306b\u91cd\u306a\u3063\u305f\u69cb\u9020\u3067\u3042\u308a\u3001\u30b7\u30ea\u30bb\u30f3\u5316\u5408\u7269\u306e\u539f\u6599\u3068\u3057\u3066\u7528\u3044\u3089\u308c\u308b[1]\u3002CaSi<sub>2<\/sub>\u306bF\u3092\u62e1\u6563\u3055\u305b\u308b\u3068\u5358\u539f\u5b50\u5c64\u306e\u69cb\u9020\u304b\u3089\uff12\u539f\u5b50\u5c64\u3001\uff13\u539f\u5b50\u5c64\u306e\u69cb\u9020\u3078\u306e\u69cb\u9020\u76f8\u8ee2\u79fb\u304c\u8d77\u3053\u308b\u3002<\/p>\n<p>\u3053\u306e\u3088\u3046\u306a\u5c64\u72b6\u6750\u6599\u3078\u306e\u539f\u5b50\u633f\u5165\u306b\u4f34\u3046\u53cd\u5fdc\u306f\u3001\u30b7\u30fc\u30c8\u72b6\u6750\u6599\u306e\u5265\u96e2\u3084\u5236\u5fa1\u306e\u4ed6\u3001\uff12\u6b21\u96fb\u6c60\u306e\u96fb\u6975\u6750\u6599\u306a\u3069\u3067\u91cd\u8981\u3067\u3042\u308b\u3002\u4e00\u65b9\u3001\u7d44\u6210\u306b\u5bfe\u3057\u3066\u69cb\u9020\u5b89\u5b9a\u6027\u3092\u8abf\u3079\u308b\u5fc5\u8981\u304c\u3042\u308a\u3001\u5f93\u6765\u306f\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306e\u7d50\u679c\u306b\u5bfe\u3057\u3066\u30af\u30e9\u30b9\u30bf\u5c55\u958b\u3067\u30d5\u30a3\u30c3\u30c6\u30a3\u30f3\u30b0\u3059\u308b\u3053\u3068\u3067\u8a08\u7b97\u304c\u884c\u308f\u308c\u3066\u3044\u305f[2]\u3002<\/p>\n<p>\u3053\u306e\u4e8b\u4f8b\u3067\u306f\u3001DFT\u306e\u6587\u732e\u7d50\u679c\u3092PFP\u3067\u518d\u73fe\u3059\u308b\u3068\u3068\u3082\u306b\u3001\u6587\u732e\u306b\u306a\u3044\u69cb\u9020\u306b\u3064\u3044\u3066\u3082\u5b89\u5b9a\u6027\u306e\u8a55\u4fa1\u3092\u884c\u3063\u305f\u3002\u305d\u306e\u7d50\u679c\u3001\u5b9f\u9a13\u3068\u5bfe\u5fdc\u3059\u308b\u69cb\u9020\u76f8\u8ee2\u79fb\u304c\u8a08\u7b97\u304b\u3089\u78ba\u8a8d\u3067\u304d\u305f\u3002\u3055\u3089\u306b1000\u539f\u5b50\u4ee5\u4e0a\u306eMD\u8a08\u7b97\u3092\u884c\u3046\u3053\u3068\u3067\u3001\u53cd\u5fdc\u306e\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u306b\u3064\u3044\u3066\u3082\u89e3\u6790\u3092\u884c\u3063\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure1.jpg\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\t\t<p><p>CaSi<sub>2<\/sub>F<sub>x<\/sub>(0&lt;=x&lt;=1.5) \u306b\u3064\u3044\u3066\u3001\u7d44\u6210\u6bd4x\u306b\u5bfe\u3057\u3066\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a08\u7b97\u3057\u3001\u5b89\u5b9a\u69cb\u9020\u3092\u6c42\u3081\u305f\u3002\u69cb\u9020\u30e2\u30c7\u30eb\u306b\u306f\u3001\u5358\u539f\u5b50\u5c64\u306eCaSi<sub>2<\/sub>\u306e\u4ed6\u306b\u3001\u5b9f\u9a13\u3067\u89b3\u6e2c\u3055\u308c\u305f\uff12\u539f\u5b50\u5c64\u306e\u69cb\u9020(i-bilayer\u3001wavy-bilayer)\u306b\u3064\u3044\u3066\u8a08\u7b97\u3092\u884c\u3063\u305f\u3002\u200b<br \/>\n\u200b<br \/>\u5b89\u5b9a\u306aF\u914d\u7f6e\u306e\u63a2\u7d22\u306b\u306fpython\u30d1\u30c3\u30b1\u30fc\u30b8icet\u3092\u7528\u3044\u305f[3]\u3002icet\u3067\u751f\u6210\u3057\u305f\u69d8\u3005\u306aF\u914d\u7f6e\u306e\u69cb\u9020\u5168\u3066\u306b\u3064\u3044\u3066\u3001PFP\u3067\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u8a55\u4fa1\u3057\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure2.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\t\t<p><p>\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u8a08\u7b97\u306e\u7d50\u679c\u3001F\/Ca\u6bd4 0.5\u4ee5\u4e0a\u3067\u5358\u539f\u5b50\u5c64\u69cb\u9020\u3088\u308a\u3082\u4e8c\u539f\u5b50\u5c64\u69cb\u9020\u304c\u5b89\u5b9a\u3068\u306a\u308b\u3068\u3044\u3046DFT\u306e\u6587\u732e\u3068\u4e00\u81f4\u3059\u308b\u7d50\u679c\u304c\u5f97\u3089\u308c\u305f\u3002F\/Ca\u6bd41.0\u3067i-bilayer\u69cb\u9020\u30011.5\u3067wavy-bilayer\u69cb\u9020\u304c\u5b89\u5b9a\u3068\u306a\u308b\u3002\u8a08\u7b97\u7d50\u679c\u306f\u3001STEM\u3067\u89b3\u6e2c\u3055\u308c\u305f\u69cb\u9020\u76f8\u8ee2\u79fb\u306e\u7d50\u679c\u3068\u5b9a\u91cf\u7684\u306b\u4e00\u81f4\u3057\u305f\u3002<\/p>\n<p>MD\u8a08\u7b97\u306e\u7d50\u679c\u3001CaSi<sub>2<\/sub>\u306bF\u3092\u633f\u5165\u3059\u308b\u3068\u3001F\u5bc6\u5ea6\u306e\u9ad8\u3044\u9818\u57df\u3067CaF<sub>2<\/sub>\u306e\uff12\u539f\u5b50\u5c64\u69cb\u9020\u304c\u3067\u304d\u3001\u305d\u3053\u304b\u3089Si\u304c\u5c64\u9593\u3092\u62e1\u6563\u3059\u308b\u3053\u3068\u3067\u69cb\u9020\u76f8\u8ee2\u79fb\u3059\u308b\u3053\u3068\u304c\u308f\u304b\u3063\u305f\u3002<\/p>\n<p>\u3053\u306e\u7d50\u679c\u304b\u3089\u3001\u7d50\u6676\u6027\u6750\u6599\u306e\u683c\u5b50\u9593\u306b\u30a4\u30aa\u30f3\u6027\u539f\u5b50\u3092\u633f\u5165\u3059\u308b\u3088\u3046\u306a\u3001\u96fb\u8377\u30d0\u30e9\u30f3\u30b9\u306e\u5909\u5316\u3092\u4f34\u3046\u8a08\u7b97\u306b\u3064\u3044\u3066\u3001PFP\u306e\u8a08\u7b97\u306b\u3088\u3063\u3066\u5b9f\u9a13\u3068\u5bfe\u5fdc\u3059\u308b\u7d50\u679c\u304c\u5f97\u3089\u308c\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3067\u304d\u305f\u3002<\/p>\n<\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/image_4-scaled.jpg\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n<div class=\"calculation-imagebox\">\n\t<div class=\"calculation-imagebox-texts\">\n\t\t<h2>\u8a08\u7b97\u6761\u4ef6<\/h2>\n\t\t<p><\/p>\n\t<\/div>\n\t<div class=\"calculation-imagebox-image\">\n\t\t<figure><img decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure4.png\" alt=\"image\"><\/figure>\n\t<\/div>\n<\/div>\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n<small>[1] R. Yaokawa,\u00a0 Nat. Commun. 7, 10657 (2016). <\/small>\n\n<small>[2] A. Nagoya, Phys. Chem. Chem. Phys., 23, 9315 (2021) <\/small>\n\n<small>[3] icet. https:\/\/icet.materialsmodeling.org<\/small>","protected":false},"featured_media":1685,"template":"","meta":{"_acf_changed":false},"calculation_category":[10],"class_list":["post-1594","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-batteries"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation\/1594","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/calculation"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/1685"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=1594"}],"wp:term":[{"taxonomy":"calculation_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/calculation_category?post=1594"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}