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i\uff09\u5916\u90e8\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff08\u96fb\u5b50\u76f8\u4e92\u4f5c\u7528\u4ee5\u5916\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\uff09\u306e\u30b9\u30d4\u30f3\u3092\u7121\u8996\u3059\u308b\u96fb\u5b50\u30b7\u30b9\u30c6\u30e0\u3002\u5916\u90e8\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306f\u96fb\u5b50\u5bc6\u5ea6\u306b\u3088\u3063\u3066\u4e00\u610f\u306b\u6c7a\u5b9a\u3067\u304d\u307e\u3059\u3002 ii\uff09\u4e0e\u3048\u3089\u308c\u305f\u5916\u90e8\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306b\u5bfe\u3057\u3066\u3001\u30b7\u30b9\u30c6\u30e0\u306e\u57fa\u5e95\u72b6\u614b\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u30a8\u30cd\u30eb\u30ae\u30fc\u95a2\u6570\u5024\u306e\u6700\u5c0f\u5024\u3067\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001\u30b7\u30b9\u30c6\u30e0\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u6c4e\u95a2\u6570\u306f\u6b21\u306e\u3088\u3046\u306b\u8aac\u660e\u3067\u304d\u307e\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_90f0a89b8c694774ac384df0d9c98198mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u65b9\u7a0b\u5f0f\u306e\u53f3\u5074\u306f\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u3001\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u9805\u3001\u96fb\u5b50\u9593\u306e\u30af\u30fc\u30ed\u30f3\u76f8\u4e92\u4f5c\u7528\u3001\u304a\u3088\u3073\u5916\u90e8\u30d5\u30a3\u30fc\u30eb\u30c9\u306e\u4ea4\u63db\u306b\u95a2\u9023\u3059\u308b\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u3067\u3059\u3002<\/div>\n<div>\u3053\u306e\u5b9a\u7406\u306f\u3001\u96fb\u5b50\u5bc6\u5ea6\u95a2\u6570\u3001\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u6c4e\u95a2\u6570\u3001\u304a\u3088\u3073\u4ea4\u63db\u95a2\u9023\u306e\u6c4e\u95a2\u6570\u306e\u7279\u5b9a\u306e\u8868\u73fe\u3092\u4e0e\u3048\u306a\u3044\u305f\u3081\u3001\u7279\u5b9a\u306e\u89e3\u306f\u307e\u3060\u4e0d\u53ef\u80fd\u3067\u3059\u3002<\/div>\n<div>\uff082\uff09\u30b3\u30fc\u30f3\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f<\/div>\n<div>1965\u5e74\u307e\u3067\u3001Kohn\u3068Shen Lujiu\u306f\u3001Kohn-Sham\u65b9\u7a0b\u5f0f\u3092\u78ba\u7acb\u3057\u3066\u3001\u5404\u9805\u76ee\u306e\u8a73\u7d30\u3092\u8aac\u660e\u3057\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u304c\u5b9f\u7528\u5316\u6bb5\u968e\u306b\u5165\u308a\u59cb\u3081\u307e\u3057\u305f\u3002\u5f7c\u3089\u306f\u3001\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u6c4e\u95a2\u6570\u304c\u76f8\u4e92\u4f5c\u7528\u306a\u3057\u3067\u7c92\u5b50\u904b\u52d5\u30a8\u30cd\u30eb\u30ae\u30fc\u6c4e\u95a2\u6570\u3092\u4f7f\u7528\u3057\u3066\u7f6e\u63db\u3092\u8fd1\u4f3c\u3059\u308b\u3053\u3068\u3092\u63d0\u6848\u3057\u30012\u3064\u306e\u9593\u306e\u5dee\u306f\u4ea4\u63db\u95a2\u9023\u6c4e\u95a2\u6570\u306e\u672a\u77e5\u6570\u306b\u542b\u307e\u308c\u3066\u3044\u307e\u3059[4]\u3002\u03c1\u306e\u5909\u52d5\u306f\u3001 \u03a6i\uff08r\uff09\u306e\u5909\u5316\u3067\u3042\u308a\u3001\u30e9\u30b0\u30e9\u30f3\u30b8\u30e5\u4e57\u6570\u306fEi\u306b\u7f6e\u304d\u63db\u3048\u3089\u308c\u307e\u3059\u3002\u5358\u4e00\u96fb\u5b50\u65b9\u7a0b\u5f0f\u306f\u6b21\u306e\u3068\u304a\u308a\u3067\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_8f9d134f20024718a8ac12d77b3c5701mv2-1.png\" alt=\"\" title=\"\"><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_953bfcfba5d240b087e27d6b2aedd2d6mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u4e0a\u8a18\u306fKohn-Sham\u65b9\u7a0b\u5f0f\u3067\u3059\u3002<\/div>\n<div>\u30b3\u30fc\u30f3\u30fb\u30b7\u30e3\u30e0\u65b9\u7a0b\u5f0f\u306f\u3001\u4ea4\u63db\u306b\u95a2\u9023\u3059\u308b\u95a2\u6570\u4ee5\u5916\u306e\u3059\u3079\u3066\u306b\u660e\u78ba\u306a\u8868\u73fe\u3092\u4e0e\u3048\u3001\u8907\u96d1\u306a\u52b9\u679c\u3092\u3053\u306e\u7528\u8a9e\u306b\u5206\u985e\u3057\u307e\u3059\u3002\u3053\u306e\u6642\u70b9\u3067\u3001\u8a08\u7b97\u306e\u96e3\u3057\u3055\u304c\u5927\u5e45\u306b\u7c21\u7565\u5316\u3055\u308c\u3001\u3059\u3079\u3066\u306e\u4f5c\u696d\u306f\u4ea4\u63db\u95a2\u9023\u306e\u6a5f\u80fd\u62e1\u5f35\u3092\u8a18\u8ff0\u3059\u308b\u65b9\u6cd5\u3092\u4e2d\u5fc3\u306b\u59cb\u307e\u308a\u307e\u3059\u3002\u540c\u6642\u306b\u3001\u4ea4\u63db\u306b\u95a2\u9023\u3059\u308b\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u304a\u304a\u3088\u305d\u306e\u5f62\u5f0f\u3082\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306e\u7cbe\u5ea6\u3092\u76f4\u63a5\u6c7a\u5b9a\u3057\u307e\u3059\u3002<\/div>\n<div>Local Density Approximation\uff08LDA\uff09\u6cd5\u306f\u30011965\u5e74\u306bKohn\u3068Shen Lujiu\u306b\u3088\u3063\u3066\u3082\u63d0\u6848\u3055\u308c\u307e\u3057\u305f\u3002\u76ee\u7684\u306f\u3001\u672a\u77e5\u306e\u4ea4\u63db\u7d50\u5408\u3092\u8fd1\u4f3c\u3057\u3001DFT\u6cd5\u3092\u5b9f\u969b\u306e\u8a08\u7b97\u306b\u4f7f\u7528\u3067\u304d\u308b\u3088\u3046\u306b\u3059\u308b\u3053\u3068\u3067\u3059\u3002 LDA\u306f\u3001\u5747\u4e00\u306a\u96fb\u5b50\u30ac\u30b9\u306e\u5bc6\u5ea6\u95a2\u6570\u3092\u4f7f\u7528\u3057\u3066\u3001\u4e0d\u5747\u4e00\u306a\u96fb\u5b50\u30ac\u30b9\u306e\u4ea4\u63db\u95a2\u4fc2\u3092\u8a08\u7b97\u3057\u307e\u3059\u3002\u30b7\u30b9\u30c6\u30e0\u5185\u306e\u96fb\u5b50\u5bc6\u5ea6\u304c\u7a7a\u9593\u306b\u3088\u3063\u3066\u307b\u3068\u3093\u3069\u5909\u5316\u3057\u306a\u3044\u3068\u4eee\u5b9a\u3059\u308b\u3068\u3001\u4e0d\u5747\u4e00\u306a\u96fb\u5b50\u30ac\u30b9\u306e\u4ea4\u63db\u95a2\u4fc2\u306f\u6b21\u306e\u3088\u3046\u306b\u8868\u3059\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_592e9be61cd740a986cef94b39c067camv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u5bfe\u5fdc\u3059\u308b\u4ea4\u63db\u76f8\u95a2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306f\u3001\u6b21\u306e\u3088\u3046\u306b\u8868\u3059\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_122dc797b7a1465688f09d1a0fa794a2mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u305f\u3068\u3048\u3070\u3001Asad Mahmood et al\u3002\u306fVASP\u3092\u4f7f\u7528\u3057\u3066\u3001LDA-PBE\u304a\u3088\u3073GGA-PAW\u8a08\u7b97\u306e\u5e73\u8861\u69cb\u9020\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u3092\u6bd4\u8f03\u3057\u3001\u96fb\u5b50\u8ecc\u9053\u30cf\u30a4\u30d6\u30ea\u30c0\u30a4\u30bc\u30fc\u30b7\u30e7\u30f3\u306b\u5bfe\u3059\u308bGa\u30c9\u30fc\u30d4\u30f3\u30b0\u306e\u5f71\u97ff\u3001\u306a\u3089\u3073\u306b\u5149\u5b66\u7279\u6027\u3068\u7d50\u6676\u5f62\u72b6\u3092\u56f33\uff08c\uff09\u304b\u3089\u7814\u7a76\u3057\u307e\u3057\u305f\u3002 Ga-2s\u304a\u3088\u3073Ga-2p\u8ecc\u9053\u304c\u4f1d\u5c0e\u306b\u5927\u304d\u304f\u5bc4\u4e0e\u3057\u3001VB\u304c\u4f4e\u3044\u306e\u3082Ga-2p\u306b\u3088\u308b\u3082\u306e\u3067\u3042\u308a\u3001CB\u306e\u4e0b\u90e8\u306e\u4e0d\u7d14\u7269\u30d0\u30f3\u30c9\u304c\u8ffd\u52a0\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u969c\u58c1\u3067\u3042\u308bVB\u9593\u306e\u96fb\u5b50\u3092\u793a\u5506\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3068CB\u3002\u9077\u79fb\u306f\u30a8\u30cd\u30eb\u30ae\u30fc\u969c\u58c1\u3092\u8d85\u3048\u306a\u3051\u308c\u3070\u306a\u308a\u307e\u305b\u3093[5]\u3002<\/div>\n<div>\u56f33\u8a08\u7b97\u7d50\u679c<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_8a464db82e014d91b719f08a35d4c54bmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\uff08a\uff09\u6700\u9069\u5316\u3055\u308c\u305f3x3x3 Ga\u30c9\u30fc\u30d7ZnO\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u3001\uff08b\uff09\u30d0\u30f3\u30c9\u69cb\u9020\u3001\uff08c\uff09\u5bc6\u5ea6DOS<\/div>\n<div>\u5b9f\u969b\u306e\u6750\u6599\u30b7\u30b9\u30c6\u30e0\u3092\u3088\u308a\u6b63\u78ba\u306b\u8a08\u7b97\u3059\u308b\u305f\u3081\u306b\u30011986\u5e74\u306bBecke\u3001Perdew\u3001Wang\u306a\u3069\u3002\u63d0\u6848\u3055\u308c\u305f\u4e00\u822c\u5316\u52fe\u914d\u8fd1\u4f3c\uff08GGA\uff09\u306f\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u8a08\u7b97\u3067\u6700\u3082\u5e83\u304f\u4f7f\u7528\u3055\u308c\u3066\u3044\u308b\u51e6\u7406\u65b9\u6cd5\u3067\u3059\u3002<\/div>\n<div>GGA\u51e6\u7406\u65b9\u6cd5\u306f\u3001\u5143\u306e\u8868\u73fe\u3092\u96fb\u5b50\u5bc6\u5ea6\u95a2\u6570\u3068\u52fe\u914d\u95a2\u6570\u3001\u304a\u3088\u3073\u30b9\u30d4\u30f3\u306e\u8aac\u660e\u3092\u542b\u3080\u95a2\u6570\u5f62\u5f0f\u306b\u66f8\u304d\u63db\u3048\u308b\u3053\u3068\u3067\u3042\u308a\u3001\u7d50\u679c\u3068\u3057\u3066\u751f\u3058\u308b\u4ea4\u63db\u95a2\u9023\u306e\u95a2\u6570\u306f\u6b21\u306e\u3088\u3046\u306b\u306a\u308a\u307e\u3059\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_03fd19a8953941a189b0fc2b6f15d9b6mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>GGA\u3067\u306f\u3001\u4ea4\u63db\u76f8\u95a2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3092\u4ea4\u63db\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u76f8\u95a2\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u5206\u89e3\u3059\u308b\u3053\u3068\u3082\u3067\u304d\u307e\u3059\u3002\u3067\u306f\u3001\u3053\u308c\u3089\u306e2\u3064\u306e\u90e8\u5206\u3092\u9069\u5207\u306b\u8868\u73fe\u3059\u308b\u306b\u306f\u3069\u3046\u3059\u308c\u3070\u3088\u3044\u3067\u3057\u3087\u3046\u304b\u3002\u30d9\u30c3\u30af\u3089\u5177\u4f53\u7684\u306a\u6a5f\u80fd\u5f62\u5f0f\u306f\u539f\u5247\u3068\u3057\u3066\u4efb\u610f\u306b\u69cb\u7bc9\u3067\u304d\u3001GGA-PW91\u306a\u3069\u306e\u5b9f\u969b\u306e\u7269\u7406\u7684\u610f\u5473\u3092\u8003\u616e\u3059\u308b\u5fc5\u8981\u304c\u306a\u3044\u3068\u8003\u3048\u307e\u3059\u3002\u30d1\u30fc\u30c7\u30e5\u30fc\u3089\u3002\u53ef\u80fd\u306a\u9650\u308a\u7d14\u7c8b\u306a\u91cf\u5b50\u529b\u5b66\u8a08\u7b97\u7406\u8ad6\u306b\u623b\u308b\u63d0\u5531\u8005\u306f\u3001\u3059\u3079\u3066\u306e\u7269\u7406\u91cf\u306e\u307f\u3092\u8a08\u7b97\u3057\u307e\u3059\u3002\u96fb\u5b50\u9759\u7684\u8cea\u91cf\u3001\u30d7\u30e9\u30f3\u30af\u5b9a\u6570\u3001\u5149\u901f\u306a\u3069\u306e\u57fa\u672c\u5b9a\u6570\u304b\u3089\u59cb\u3081\u3066\u3001\u95a2\u6570\u5f0f\u306b\u306f\u3001\u51dd\u7e2e\u7269\u8cea\u306a\u3069\u306e\u5206\u91ce\u3067\u3088\u304f\u4f7f\u7528\u3055\u308c\u308bGGA-PBE\uff08Perdew-Burke-Enzerhoff\uff09\u306a\u3069\u306e\u904e\u5270\u306a\u7d4c\u9a13\u7684\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u3092\u542b\u3081\u306a\u3044\u3067\u304f\u3060\u3055\u3044\u3002\u7269\u7406\u3002<\/div>\n<div>\u6700\u8fd1\u3001Parmod Kumar\u3068L. Romaka\u3089\u3002 WIEN2k\u304a\u3088\u3073Elk v2.3.22\u3067\u305d\u308c\u305e\u308cFP-LAPW\uff08\u5b8c\u5168\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u7dda\u5f62\u5f37\u5316\u5e73\u9762\u6ce2\uff09\u3092\u4f7f\u7528\u3057\u3066\u95a2\u9023\u3059\u308b\u7814\u7a76\u3092\u5b9f\u65bd\u3057\u307e\u3057\u305f\u3002\u3053\u3053\u3067\u3001\u4ea4\u63db\u76f8\u95a2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306fGGA-PBE\u306e\u5f62\u5f0f\u3067\u3042\u308a\u3001\u56f34\u30015\u5bfe\u5fdc\u3059\u308b\u8a08\u7b97\u7d50\u679c\u72b6\u614b\u5bc6\u5ea6\u3068\u96fb\u8377\u5bc6\u5ea6\u5206\u5e03[6,7]\u3002<\/div>\n<div>\u56f34 N\u6ce8\u5165\u304a\u3088\u3073\u6ce8\u5165\u306a\u3057\u306e\u30b9\u30d4\u30f3\u5206\u6975ZnO\u30b9\u30fc\u30d1\u30fc\u30bb\u30eb\u306e\u7dcf\u72b6\u614b\u5bc6\u5ea6\u304a\u3088\u3073\u5c40\u6240\u72b6\u614b\u5bc6\u5ea6<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_b85bba0fcfc14e7495bd0931a69e3663mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u56f35 VCoSb\u30c6\u30eb\u30eb\u5316\u7269\u306b\u304a\u3051\u308b\u96fb\u5b50\u5c40\u5728\u95a2\u6570\uff08Y\uff09\u3068\u96fb\u8377\u5bc6\u5ea6\uff08r\uff09\u306e\u5206\u5e03J.Ib\u00e1\u00f1ez\u3001T\u3002Wo\u017aniaket al\u3002\u5727\u529b\u4e0b\u306eHfS2\u306e\u683c\u5b50\u529b\u5b66\u3092\u4e88\u6e2c\u3059\u308b\u305f\u3081\u306b\u3001\u7570\u306a\u308b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306e\u6709\u52b9\u6027\u3092\u30c6\u30b9\u30c8\u3057\u307e\u3057\u305f\u3002<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_171159d921004c04aaa1cf54eb11705dmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>\u89b3\u5bdf\u88682\u3067\u306f\u3001GGA-DFT\u304cvdW\u76f8\u4e92\u4f5c\u7528\u3092\u8003\u616e\u3057\u305fHfS2\u306e\u9ad8\u5727\u683c\u5b50\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3092\u9069\u5207\u306b\u8a18\u8ff0\u3057\u3066\u3044\u308b\u306e\u306b\u5bfe\u3057\u3001LDA-DFT\u8a08\u7b97\u306f\u74b0\u5883\u6761\u4ef6\u4e0b\u3067\u306e2D\u5316\u5408\u7269\u306e\u69cb\u9020\u3068\u632f\u52d5\u7279\u6027\u3092\u4e88\u6e2c\u3059\u308b\u305f\u3081\u306b\u5e83\u304f\u4f7f\u7528\u3055\u308c\u3066\u304a\u308a\u3001\u5727\u7e2e\u4e0b\u3067\u306f\u518d\u73fe\u3067\u304d\u306a\u3044\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3057\u305f\u6761\u4ef6\u3002 HfS2\u306e\u52d5\u4f5c\u306f\u3001DFT-LDA\u3092\u4f7f\u7528\u3057\u3066TMDC\u3068\u30b0\u30ea\u30e5\u30fc\u30ca\u30a4\u30bc\u30f3\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\u306e\u5727\u7e2e\u7387\u3092\u8a08\u7b97\u3059\u308b\u3068\u3001\u5927\u304d\u306a\u30a8\u30e9\u30fc\u304c\u767a\u751f\u3059\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u3044\u307e\u3059[8]\u3002<\/div>\n<div>\u88682\u30e9\u30de\u30f3\u5468\u6ce2\u6570\uff08\u03c9i0\uff09\u3001\u5727\u529b\u4fc2\u6570\uff08ai0\uff09\u3001\u30b0\u30ea\u30e5\u30fc\u30ca\u30a4\u30bc\u30f3\u30d1\u30e9\u30e1\u30fc\u30bf\u30fc\uff08\u03b3i\uff09<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_de4ccfd857724eaeaf7b807b99f89215mv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>LDA\u304a\u3088\u3073GGA\u30a2\u30eb\u30b4\u30ea\u30ba\u30e0\u306b\u52a0\u3048\u3066\u3001Hatree-Fock\uff08HF\uff09\u4ea4\u63db\u52b9\u679c\u3092\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u65b9\u5f0f\u3067\u4ea4\u63db\u30a2\u30bd\u30b7\u30a8\u30fc\u30b7\u30e7\u30f3\u306b\u7d44\u307f\u8fbc\u3080\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u5bc6\u5ea6\u6c4e\u95a2\u6570\u3082\u3042\u308a\u307e\u3059\u3002\u305f\u3068\u3048\u3070\u3001B3LYP\u306f1998\u5e74\u306b\u4eba\u6c17\u304c\u3042\u308a\u307e\u3057\u305f\u3002\u3053\u308c\u3089\u306e\u7406\u8ad6\u306b\u306f\u3001\u4f53\u7cfb\u7684\u306a\u60c5\u5831\u3068\u8a08\u7b97\u7d50\u679c\u306f\u3001\u7279\u306b\u6709\u6a5f\u5316\u5b66\u306e\u5206\u91ce\u306b\u9069\u3057\u305f\u5b9f\u9a13\u30c7\u30fc\u30bf\u306b\u307e\u3059\u307e\u3059\u8fd1\u3065\u3044\u3066\u304a\u308a\u3001\u5316\u5b66\u53cd\u5fdc\u6a5f\u69cb\u306e\u8a08\u7b97\u306b\u304a\u3044\u3066\u5927\u304d\u306a\u6210\u529f\u3092\u53ce\u3081\u3066\u3044\u307e\u3059\u3002<\/div>\n<div>\u4f8b\u3048\u3070\u3001T\u3002Garwood et al\u3002\u306f\u3001\u5b9f\u9a13\u5024\u306b\u975e\u5e38\u306b\u8fd1\u3044PBE0\u30bf\u30a4\u30d7\u306e\u30cf\u30a4\u30d6\u30ea\u30c0\u30a4\u30bc\u30fc\u30b7\u30e7\u30f3[9]\u3092\u4f7f\u7528\u3057\u3066\u3001InAs \/ GaSb II\u30bf\u30a4\u30d7\u306e\u8d85\u683c\u5b50\u69cb\u9020\uff08\u56f36\u306b\u793a\u3059\u30e2\u30c7\u30eb\uff09\u306e\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u30c7\u30fc\u30bf\u3092\u8a08\u7b97\u3057\u3001\u504f\u5dee\u7bc4\u56f2\u306f\u7d043 %-11%\u3067\u3059\u3002<\/div>\n<div>\u56f36 VESTA\u3092\u4f7f\u7528\u3057\u3066\u8a08\u7b97\u3055\u308c\u305f\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9DFT\u306e\u30dc\u30fc\u30eb\u30a2\u30f3\u30c9\u30b9\u30c6\u30a3\u30c3\u30afInAs \/ GaSb SLS\u30e2\u30c7\u30eb<\/div>\n<p><img decoding=\"async\" src=\"https:\/\/www.meetyoucarbide.com\/wp-content\/uploads\/2019\/05\/f875f9_7b5280f095f547f5a0209f05dbe1526fmv2-1.png\" alt=\"\" title=\"\"><\/p>\n<div>Kohn-Sham\u5358\u4e00\u7c92\u5b50\u30a8\u30cd\u30eb\u30ae\u30fc\u30b9\u30da\u30af\u30c8\u30eb\u306b\u57fa\u3065\u304f\u96fb\u5b50\u30d0\u30f3\u30c9\u69cb\u9020\u7406\u8ad6\u306f\u3001\u591a\u304f\u306e\u6750\u6599\u3092\u5b9a\u6027\u7684\u306b\u8aac\u660e\u3067\u304d\u307e\u3059\u304c\u3001\u5b9a\u91cf\u7684\u306a\u89b3\u70b9\u304b\u3089\u306f\u6e80\u8db3\u306e\u3044\u304f\u3082\u306e\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u305f\u3068\u3048\u3070\u3001Si\u3084GaAs\u306a\u3069\u306e\u5358\u7d14\u306a\u534a\u5c0e\u4f53\u6750\u6599\u306e\u5834\u5408\u3001LDA \/ GG\u306e\u3082\u3068\u3067Kohn-Sham DFT\u306b\u3088\u3063\u3066\u4e0e\u3048\u3089\u308c\u308b\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u306f\u306f\u308b\u304b\u306b\u5c0f\u3055\u304f\u306a\u308a\u307e\u3059\u3002 Ge\u3084InN\u306a\u3069\u306e\u5c0f\u3055\u306a\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u534a\u5c0e\u4f53\u306e\u5834\u5408\u3001LDA \/ GGA\u304b\u3089\u5f97\u3089\u308c\u308b\u91d1\u5c5e\u306f\u91d1\u5c5e\u3067\u3059\u3002\u72b6\u614b\u3067\u3059\u304c\u3001\u5b9f\u9a13\u7684\u89b3\u5bdf\u306f\u534a\u5c0e\u4f53\u3067\u3042\u308a\u3001\u3053\u308c\u306f\u3044\u308f\u3086\u308bLDA \/ GGA\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u554f\u984c\u3067\u3059\u3002<\/div>\n<div>\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u306e\u554f\u984c\u3092\u514b\u670d\u3059\u308b\u305f\u3081\u306b\u3001\u4eba\u3005\u306fDFT\u306e\u7406\u8ad6\u7684\u30d5\u30ec\u30fc\u30e0\u30ef\u30fc\u30af\u3067\u591a\u304f\u306e\u52aa\u529b\u3092\u3057\u3066\u304d\u307e\u3057\u305f\u3002\u305f\u3068\u3048\u3070\u3001\u5c40\u6240\u6709\u52b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306b\u57fa\u3065\u304f\u30b3\u30fc\u30f3\u30b7\u30e3\u30e0\u7406\u8ad6\u3092\u3001\u975e\u5b9f\u52b9\u306b\u57fa\u3065\u304f\u4e00\u822c\u5316\u30b3\u30fc\u30f3\u30b7\u30e3\u30e0\uff08GKS\uff09\u7406\u8ad6\u306b\u62e1\u5f35\u3059\u308b\u306a\u3069\u3067\u3059\u3002\u5c40\u6240\u6709\u52b9\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3001\u304a\u3088\u3073\u305d\u306e\u4ed6\u306e\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u306f\u3001\u4e00\u4f53\u578b\u30b0\u30ea\u30fc\u30f3\u95a2\u6570\u306b\u57fa\u3065\u304f\u591a\u4f53\u6442\u52d5\u7406\u8ad6\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u306e\u7406\u8ad6\u3067\u306f\u3001Kohn-Sham DFT\u3068\u306e\u4ea4\u63db\u95a2\u9023\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306f\u3001\u4ea4\u63db\u95a2\u9023\u306e\u81ea\u5df1\u30a8\u30cd\u30eb\u30ae\u30fc\u6f14\u7b97\u5b50\u306b\u5bfe\u5fdc\u3057\u307e\u3059\u3002\u81ea\u5df1\u30a8\u30cd\u30eb\u30ae\u30fc\u6f14\u7b97\u5b50\u306e\u5834\u5408\u3001\u6bd4\u8f03\u7684\u5358\u7d14\u3067\u6b63\u78ba\u306a\u8fd1\u4f3c\u306fGW\u8fd1\u4f3c\uff08\u5358\u4e00\u7c92\u5b50\u306e\u30b0\u30ea\u30fc\u30f3\u95a2\u6570G\u3068\u30b7\u30fc\u30eb\u30c9\u3055\u308c\u305f\u30af\u30fc\u30ed\u30f3\u52b9\u679cW\u306e\u7a4d\uff09\u3067\u3059\u3002\u7279\u5b9a\u306e\u8fd1\u4f3c\u306e\u4e0b\u3067\u81ea\u5df1\u30a8\u30cd\u30eb\u30ae\u30fc\u6f14\u7b97\u5b50\u3092\u8a08\u7b97\u3059\u308b\u3053\u3068\u306b\u3088\u308a\u3001\u5bfe\u5fdc\u3059\u308bPES\uff08IPS\uff09\u3092\u53d6\u5f97\u3067\u304d\u307e\u3059\u3002\u52b1\u8d77\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u6e96\u7c92\u5b50\u3002\u3053\u308c\u3089\u306e\u65b0\u3057\u3044\u958b\u767a\u306e\u65b9\u5411\u6027\u306b\u3088\u308a\u3001\u6750\u6599\u306e\u30d0\u30f3\u30c9\u30ae\u30e3\u30c3\u30d7\u306e\u8aac\u660e\u304c\u6539\u5584\u3055\u308c\u307e\u3057\u305f\u304c\u3001\u8fd1\u4f3c\u95a2\u6570\u306f\u4f9d\u7136\u3068\u3057\u3066\u4e3b\u89b3\u6027\u304c\u9ad8\u304f\u3001\u9069\u7528\u7bc4\u56f2\u306f\u6bd4\u8f03\u7684\u9650\u3089\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u307e\u3067\u306e\u3068\u3053\u308d\u3001\u5341\u5206\u306a\u7406\u8ad6\u7684\u6839\u62e0\u3092\u6301\u3064\u666e\u904d\u7684\u306aDFT\u6cd5\u306f\u3042\u308a\u307e\u305b\u3093\u3002\u6750\u6599\u306e\u96fb\u5b50\u30d0\u30f3\u30c9\u69cb\u9020\u306e\u6b63\u78ba\u306a\u8aac\u660e[10\u300111]\u3002<\/div>\n<div>\u3055\u3089\u306b\u3001\u65e2\u5b58\u306e\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u57fa\u3065\u304f\u3044\u304f\u3064\u304b\u306e\u62e1\u5f35\u304c\u3042\u308a\u307e\u3059\u3002\u305f\u3068\u3048\u3070\u3001KS\u8ecc\u9053\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u306b\u57fa\u3065\u304f\u6642\u9593\u4f9d\u5b58\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08TDDFT\uff09\u306f\u3001Schordinger\u65b9\u7a0b\u5f0f\u3092\u5358\u4e00\u7c92\u5b50\u306e\u30c7\u30a3\u30e9\u30c3\u30af\u65b9\u7a0b\u5f0f\u306b\u7f6e\u304d\u63db\u3048\u308b\u305f\u3081\u306b\u4f7f\u7528\u3055\u308c\u307e\u3059\u3002\u5bc6\u5ea6\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306f\u3001\u5f37\u76f8\u95a2\u30b7\u30b9\u30c6\u30e0\u306eLDA + U\u3068\u3001\u4efb\u610f\u306e\u78c1\u5834\u306e\u4e0b\u3067\u76f8\u4e92\u4f5c\u7528\u3059\u308b\u96fb\u5b50\u30b7\u30b9\u30c6\u30e0\u3092\u6271\u3046\u305f\u3081\u306e\u6d41\u308c\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08CDFT\uff09\u306b\u307e\u3067\u53ca\u3073\u307e\u3059\u3002<\/div>\n<div>\u53c2\u8003\u6587\u732e<\/div>\n<div>Xiang-Yuan Cui\u3001Simon P. Ringer\u3001\u30a2\u30c8\u30e0\u30d7\u30ed\u30fc\u30d6\u9855\u5fae\u93e1\u6cd5\u3068\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u9593\u306e\u3064\u306a\u304c\u308a\u306b\u3064\u3044\u3066[J]\u3001\u6750\u6599<\/div>\n<div>\u7279\u6027\u8a55\u4fa1\uff082018\uff09\u3001https\uff1a\/\/doi.org\/10.1016\/ matchar.2018.05.015<\/div>\n<div>B.\u30aa\u30dc\u30c3\u30c8\u3001DD\u30de\u30af\u30c9\u30ca\u30eb\u30c9\u3001ZM\u30ac\u30bb\u30e0\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6<\/div>\n<div>\uff08DFT\uff09\u65b0\u3057\u3044\u6709\u6a5f\u8150\u98df\u6291\u5236\u5264\u3092\u8a2d\u8a08\u3059\u308b\u305f\u3081\u306e\u5f37\u529b\u306a\u30c4\u30fc\u30eb\u3068\u3057\u3066\u3002\u30d1\u30fc\u30c81\uff1a\u6982\u8981[J]\u3001Corrosion Science 99\uff082015\uff091\u201330<\/div>\n<div>Geerlings\u3001F\u3002De Proft\u3001W\u3002Langenaeker\u3001\u6982\u5ff5\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u3001Chem\u3002 Rev. 103\uff082003\uff091793\u20131873\u3002<\/div>\n<div>Nagy\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u304a\u3088\u3073\u539f\u5b50\u3068\u5206\u5b50\u3078\u306e\u5fdc\u7528\u3001Rev.298\uff081998\uff091\u201379\u3002<\/div>\n<div>Koch\u3001MC Holthausen\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u3078\u306e\u5316\u5b66\u8005\u30ac\u30a4\u30c9\u3001Wiley-VCH\u3001Weinheim\u30012000\u5e74\u3002<\/div>\n<div>Asad Mahmood\u3001Fatih Tezcan\u3001Gulfeza Kardas\u3001\u30be\u30eb\u30b2\u30eb\u7531\u6765\u306eZn0.8Ga0.2O\u524d\u99c6\u4f53\u30b2\u30eb\u306e\u71b1\u5206\u89e3\uff1a\u7121\u901f\u5ea6\u8ad6\u7684\u3001\u71b1\u529b\u5b66\u7684\u3001\u304a\u3088\u3073DFT\u306e\u7814\u7a76[J]\u3001Acta Materialia 146\uff082018\uff09152-159<\/div>\n<div>\u30d1\u30eb\u30e2\u30c9\u30af\u30de\u30fc\u30eb\u3001\u30d2\u30c6\u30f3\u30c9\u30e9K.\u30de\u30ea\u30af\u3001\u30a2\u30cb\u30de\u30b4\u30fc\u30b7\u30e5\u3001R\u3002\u30bf\u30f3\u30ac\u30f4\u30a7\u30eb\u3001K\u3002\u30a2\u30bd\u30ab\u30f3\u3001ZnO\u3068N\u306e\u5f37\u78c1\u6027\u306e\u8d77\u6e90\u3078\u306e\u6d1e\u5bdf<\/div>\n<div>\u6ce8\u5165\u3055\u308c\u305fZnO\u8584\u819c\uff1a\u5b9f\u9a13\u304a\u3088\u3073DFT\u30a2\u30d7\u30ed\u30fc\u30c1[J]\u3001\u5408\u91d1\u3068\u5316\u5408\u7269\u306e\u30b8\u30e3\u30fc\u30ca\u30eb768\uff082018\uff09323-328<\/div>\n<div>Romaka\u3001VV Romaka\u3001N\u3002Melnychenko\u3001Yu\u3002 Stadnyk\u3001L\u3002Bohun\u3001A\u3002Horyn\u3001VeCoeSb 3\u6210\u5206\u7cfb\u306e\u5b9f\u9a13\u304a\u3088\u3073DFT\u7814\u7a76[J]\u3001\u5408\u91d1\u3068\u5316\u5408\u7269\u306e\u30b8\u30e3\u30fc\u30ca\u30eb739\uff082018\uff09771-779<\/div>\n<div>Ib\u00e1\u00f1ez\u3001T\u3002Wo\u017aniak\u3001F\u3002Dybala\u3001R\u3002Oliva\u3001S\u3002Hern\u00e1ndez\u3001R\u3002 Kudrawiec\u3001\u30d0\u30eb\u30afHfS2\u306b\u304a\u3051\u308b\u9ad8\u5727\u30e9\u30de\u30f3\u6563\u4e71\uff1a\u5c64\u72b6MS2\u5316\u5408\u7269\uff08M = Hf\u3001Mo\uff09\u306b\u304a\u3051\u308b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u6cd5\u306e\u5727\u7e2e\u4e0b\u3067\u306e\u6bd4\u8f03[J]\u3001\u79d1\u5b66\u5831\u544a\u66f8\uff082018\uff098\uff1a12757\u3001DOI\uff1a10.1038 \/ s41598-018- 31051-y<\/div>\n<div>\u30ac\u30fc\u30a6\u30c3\u30c9\u3001NA\u30e2\u30c7\u30a3\u30fc\u30f3\u3001S\u3002\u30af\u30ea\u30b7\u30e5\u30ca\u3001\u30cf\u30a4\u30d6\u30ea\u30c3\u30c9\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\u306b\u3088\u308bInAs \/ GaSb\u8d85\u683c\u5b50\u306e\u96fb\u5b50\u69cb\u9020\u30e2\u30c7\u30ea\u30f3\u30b0[J]\u3001Infrared Physics\uff06Technology 81\uff082017\uff0927\u201331<\/div>\n<div>\u30e6\u30fc\u30b8\u30fc\u30f3\u30fbS\u30fb\u30af\u30ea\u30e3\u30c1\u30b3\u3001\u30a8\u30c9\u30a5\u30a2\u30eb\u30c9\u30fbV\u30fb\u30eb\u30c7\u30ca\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff1a\u30ec\u30d3\u30e5\u30fc\u3055\u308c\u305f\u57fa\u790e[J]\u3001Physics Reports 544\uff082014\uff09123\u2013239<\/div>\n<div>B.\u30aa\u30dc\u30c3\u30c8\u3001DD\u30de\u30af\u30c9\u30ca\u30eb\u30c9\u3001ZM Gasem\u3001\u5bc6\u5ea6\u6c4e\u95a2\u6570\u7406\u8ad6\uff08DFT\uff09\u306f\u3001\u65b0\u3057\u3044\u6709\u6a5f\u8150\u98df\u9632\u6b62\u5264\u3092\u8a2d\u8a08\u3059\u308b\u305f\u3081\u306e\u5f37\u529b\u306a\u30c4\u30fc\u30eb\u3067\u3059\u3002\u30d1\u30fc\u30c81\uff1a\u6982\u8981[J]\u3001Corrosion Science 99\uff082015\uff091\u201330<\/div>\n<\/div>\n<\/div>\n<p><!-- .vgblk-rw-wrapper --><\/p>","protected":false},"excerpt":{"rendered":"<p>Density Functional Theory (DFT) has been widely used in the fields of condensed matter physics, materials science, quantum chemistry and life sciences as an approximation method for dealing with multi-particle systems. For example, Figure 1(c) is a 72-atom supercell structure calculated using the DFT method [1]. The DFT-based material science computational simulation method can not only study existing materials, but also predict new materials. figure 1 (a) Potential link between microscopic characterization, structure, processing, properties and properties, (b) APT data for Al-Cu-Mg alloys containing approximately 20 million atoms, (c) 72-atom for DFT calculations Supercell example A functional is a mapping from vector space to scalar, a function of a function&#8230;.<\/p>","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[79],"tags":[],"class_list":["post-1773","post","type-post","status-publish","format-standard","hentry","category-materials-weekly"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1773","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/comments?post=1773"}],"version-history":[{"count":0,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/posts\/1773\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/media?parent=1773"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/categories?post=1773"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.meetyoucarbide.com\/ja\/wp-json\/wp\/v2\/tags?post=1773"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}