{"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":"2026-10-19T14:55:47","modified_gmt":"2026-10-19T05:55:47","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":"\n<script type=\"importmap\">{\"imports\":{\"@wordpress\/interactivity\":\"\/wp-includes\/js\/dist\/script-modules\/interactivity\/index.min.js\"}}<\/script>\n<style>\n.wp-lightbox-overlay img {\n  background-color: #fff;\n}\n<\/style>\n\n\n\n<div class=\"wp-block-group calculation-imagebox is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-group calculation-imagebox-texts is-layout-flow wp-block-group-is-layout-flow\">\n<h2 class=\"wp-block-heading\">\u30c6\u30fc\u30de\u6982\u8981<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\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\n\n\n<p class=\"wp-block-paragraph\">\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\n\n\n<p class=\"wp-block-paragraph\">\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<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox-image is-layout-flow wp-block-group-is-layout-flow\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;6ade061e45f9b&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"6ade061e45f9b\" class=\"wp-block-image size-full wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"675\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on--pointerdown=\"actions.preloadImage\" data-wp-on--pointerenter=\"actions.preloadImageWithDelay\" data-wp-on--pointerleave=\"actions.cancelPreload\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure1.jpg\" alt=\"\" class=\"wp-image-1601\"\/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\tdata-wp-bind--aria-label=\"state.thisImage.triggerButtonAriaLabel\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.thisImage.buttonRight\"\n\t\t\tdata-wp-style--top=\"state.thisImage.buttonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-group calculation-imagebox-texts is-layout-flow wp-block-group-is-layout-flow\">\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u30e2\u30c7\u30eb\u3068\u8a08\u7b97\u65b9\u6cd5<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">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<br><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<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox-image is-layout-flow wp-block-group-is-layout-flow\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;6ade061e46447&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"6ade061e46447\" class=\"wp-block-image size-full wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"1223\" height=\"726\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on--pointerdown=\"actions.preloadImage\" data-wp-on--pointerenter=\"actions.preloadImageWithDelay\" data-wp-on--pointerleave=\"actions.cancelPreload\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure2.png\" alt=\"\" class=\"wp-image-1603\"\/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\tdata-wp-bind--aria-label=\"state.thisImage.triggerButtonAriaLabel\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.thisImage.buttonRight\"\n\t\t\tdata-wp-style--top=\"state.thisImage.buttonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-group calculation-imagebox-texts is-layout-flow wp-block-group-is-layout-flow\">\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u7d50\u679c\u3068\u5c55\u671b<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">\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\n\n\n<p class=\"wp-block-paragraph\">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\n\n\n<p class=\"wp-block-paragraph\">\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<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox-image is-layout-flow wp-block-group-is-layout-flow\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;6ade061e467fb&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"6ade061e467fb\" class=\"wp-block-image size-full wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"2560\" height=\"853\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on--pointerdown=\"actions.preloadImage\" data-wp-on--pointerenter=\"actions.preloadImageWithDelay\" data-wp-on--pointerleave=\"actions.cancelPreload\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/image_4-scaled.jpg\" alt=\"\" class=\"wp-image-1674\"\/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\tdata-wp-bind--aria-label=\"state.thisImage.triggerButtonAriaLabel\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.thisImage.buttonRight\"\n\t\t\tdata-wp-style--top=\"state.thisImage.buttonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-group calculation-imagebox-texts is-layout-flow wp-block-group-is-layout-flow\">\n<h2 class=\"wp-block-heading\">\u8a08\u7b97\u6761\u4ef6<\/h2>\n<\/div>\n\n\n\n<div class=\"wp-block-group calculation-imagebox-image is-layout-flow wp-block-group-is-layout-flow\">\n<figure data-wp-context=\"{&quot;imageId&quot;:&quot;6ade061e46c5d&quot;}\" data-wp-interactive=\"core\/image\" data-wp-key=\"6ade061e46c5d\" class=\"wp-block-image size-full wp-lightbox-container\"><img loading=\"lazy\" decoding=\"async\" width=\"3656\" height=\"1551\" data-wp-class--hide=\"state.isContentHidden\" data-wp-class--show=\"state.isContentVisible\" data-wp-init=\"callbacks.setButtonStyles\" data-wp-on--click=\"actions.showLightbox\" data-wp-on--load=\"callbacks.setButtonStyles\" data-wp-on--pointerdown=\"actions.preloadImage\" data-wp-on--pointerenter=\"actions.preloadImageWithDelay\" data-wp-on--pointerleave=\"actions.cancelPreload\" data-wp-on-window--resize=\"callbacks.setButtonStyles\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/03\/figure4.png\" alt=\"\" class=\"wp-image-1605\"\/><button\n\t\t\tclass=\"lightbox-trigger\"\n\t\t\ttype=\"button\"\n\t\t\taria-haspopup=\"dialog\"\n\t\t\tdata-wp-bind--aria-label=\"state.thisImage.triggerButtonAriaLabel\"\n\t\t\tdata-wp-init=\"callbacks.initTriggerButton\"\n\t\t\tdata-wp-on--click=\"actions.showLightbox\"\n\t\t\tdata-wp-style--right=\"state.thisImage.buttonRight\"\n\t\t\tdata-wp-style--top=\"state.thisImage.buttonTop\"\n\t\t>\n\t\t\t<svg xmlns=\"http:\/\/www.w3.org\/2000\/svg\" width=\"12\" height=\"12\" fill=\"none\" viewBox=\"0 0 12 12\">\n\t\t\t\t<path fill=\"#fff\" d=\"M2 0a2 2 0 0 0-2 2v2h1.5V2a.5.5 0 0 1 .5-.5h2V0H2Zm2 10.5H2a.5.5 0 0 1-.5-.5V8H0v2a2 2 0 0 0 2 2h2v-1.5ZM8 12v-1.5h2a.5.5 0 0 0 .5-.5V8H12v2a2 2 0 0 1-2 2H8Zm2-12a2 2 0 0 1 2 2v2h-1.5V2a.5.5 0 0 0-.5-.5H8V0h2Z\" \/>\n\t\t\t<\/svg>\n\t\t<\/button><\/figure>\n<\/div>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h2>\n\n\n\n<p class=\"wp-block-paragraph\">[1] R. Yaokawa,  Nat. Commun. 7, 10657 (2016).<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">[2] A. Nagoya, Phys. Chem. Chem. Phys., 23, 9315 (2021)<\/p>\n\n\n\n<p class=\"wp-block-paragraph\">[3] icet. https:\/\/icet.materialsmodeling.org<\/p>\n","protected":false},"featured_media":1685,"template":"","meta":{"_acf_changed":false},"calculation_category":[28,10],"class_list":["post-1594","calculation","type-calculation","status-publish","has-post-thumbnail","hentry","calculation_category-semiconductors","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}]}}