{"id":179216,"date":"2019-06-29T23:16:50","date_gmt":"2019-06-29T15:16:50","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=179216"},"modified":"2019-09-22T23:43:51","modified_gmt":"2019-09-22T15:43:51","slug":"%e8%a7%86%e9%a2%91%e8%af%be%e7%a8%8b%ef%bc%9a%e5%9b%ba%e4%bd%93%e7%89%a9%e7%90%86%e4%b8%8e%e8%a1%a8%e9%9d%a2%e6%96%b9%e5%90%91%e6%80%a7%e8%b4%a8%e8%ae%a1%e7%ae%97","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=179216","title":{"rendered":"\u89c6\u9891\u8bfe\u7a0b\uff1a\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u65b9\u5411\u6027\u8d28\u8ba1\u7b97"},"content":{"rendered":"

6\u6708\u4e2d\u65ec\uff0c\u6750\u6599\u4eba\u4e3e\u529e\u4e86\u300a\u7b2c\u4e00\u6027\u539f\u7406\u8f6f\u4ef6\u4f7f\u7528\u53ca\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u8ba1\u7b97\u300b\u7ebf\u4e0b\u57f9\u8bad\u5e76\u5168\u7a0b\u5f55\u50cf\u3002\u7ecf\u8fc7\u6574\u7406\uff0c\u4e3b\u9898\u4e09\u2014\u2014\u300a\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u65b9\u5411\u6027\u8d28\u8ba1\u7b97\u8fdb\u9636\u300b\u5b8c\u6574\u89c6\u9891\u4e0a\u7ebf\u4e8e\u6750\u6599\u4ebaAPP<\/p>\n

\u5185\u5bb9\u5305\u62ec<\/strong><\/p>\n

\u4e00\u3001\u5f39\u6027\u5e38\u6570\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001\u5f39\u6027\u5e38\u6570\u57fa\u7840\u77e5\u8bc6\u4ecb\u7ecd<\/p>\n

2\u3001Si\u5f39\u6027\u5e38\u6570\u8ba1\u7b97\u4e0e\u5206\u6790<\/p>\n

3\u3001\u529b\u5b66\u7a33\u5b9a\u6027\u5224\u65ad<\/p>\n

\u4e8c\u3001\u58f0\u5b50\u8c31\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001\u4e24\u79cd\u65b9\u6cd5\u8ba1\u7b97Si\u7684\u58f0\u5b50\u8c31<\/p>\n

2\u3001\u52a8\u529b\u5b66\u7a33\u5b9a\u6027\u5224\u65ad<\/p>\n

\u4e09\u3001\u5206\u5b50\u52a8\u529b\u5b66\u8ba1\u7b97\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001\u4e8c\u7ef4\u6750\u6599\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u53ca\u7ed3\u679c\u63d0\u53d6<\/p>\n

2\u3001\u70ed\u5b66\u7a33\u5b9a\u6027\u5224\u65ad<\/p>\n

\u56db\u3001VASP\u8868\u9762\u5438\u9644\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001CO\u5438\u9644\u5728Pt\u8868\u9762\u8ba1\u7b97\uff08\u5438\u9644\u80fd\u8ba1\u7b97\uff09<\/p>\n

\u4e94\u3001VASP\u8fc7\u6e21\u6001\u641c\u7d22\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001VASP\u8fc7\u6e21\u6001\u641c\u7d22\uff08\u53cd\u5e94\u80fd\u5792\u8ba1\u7b97\uff09<\/p>\n

\u516d\u3001VASP \u7535\u8377\u5206\u6790\uff08\u542b\u5b9e\u4f8b\u7ed3\u679c\u5206\u6790\uff09<\/p>\n

1\u3001\u5dee\u5206\u7535\u8377<\/p>\n

2\u3001Bader\u7535\u8377\u8ba1\u7b97\u4e0e\u7ed3\u679c\u5904\u7406<\/p>\n

3\u3001ELF\u8ba1\u7b97\u4e0e\u7ed3\u679c\u5904\u7406<\/p>\n

4\u3001\u90e8\u5206\u7535\u8377\u5bc6\u5ea6\u8ba1\u7b97\u4e0e\u7ed8\u56fe<\/p>\n

\u4e03\u3001\u8ba1\u7b97\u5c0f\u5206\u5b50\u8868\u9762\u5438\u9644<\/p>\n

\u89c6\u9891\u603b\u8ba1\u65f6\u957f\u7ea6\u4e3a6\u4e2a\u5c0f\u65f6<\/p>\n

\u57f9\u8bad\u8bb2\u5e08<\/strong><\/p>\n

\u5510\u535a\u58eb\u76ee\u524d\u662f\u591a\u4e2a\u7406\u8bba\u8ba1\u7b97\u5e73\u53f0(\u5b66\u672f\u4e4b\u53cb\u5fae\u4fe1\u516c\u4f17\u53f7\u3001DFT\u8ba1\u7b97\u4e4b\u5bb6QQ\u7fa4\u7b49)\u7684\u8fd0\u8425\u8005\uff0c\u5173\u6ce8\u7c89\u4e1d\u91cf\u8d85\u8fc75000\u3002\u4e3b\u8981\u4ece\u4e8b\u504f\u56fa\u4f53\u7269\u7406\u65b9\u5411\u7684\u7406\u8bba\u8ba1\u7b97\u3002\u5176\u4e2d\u7b2c\u4e00\u4f5c\u8005\u8bba\u6587\u53d1\u8868\u5728J. Phys. Chem. Lett.\uff0cJ. Mater. Chem. C\u7b49\u56fd\u9645\u671f\u520a\u4e0a\uff0c\u5177\u6709\u591a\u6b21\u7ebf\u4e0b\u8f6f\u4ef6\u5b89\u88c5\u548c\u8ba1\u7b97\u57f9\u8bad\u7684\u7ecf\u9a8c\uff0c\u57f9\u8bad\u5b66\u5458\u8d85\u8fc7100\u4eba\u3002<\/p>\n

\u6613\u535a\u58eb\u4e8e2013\u5e74\u83b7\u5929\u6d25\u5e08\u8303\u5927\u5b66\u5927\u5b66\u5b66\u58eb\u5b66\u4f4d\uff0c2018\u5e74\u83b7\u5409\u6797\u5927\u5b66\u7406\u8bba\u5316\u5b66\u7814\u7a76\u6240\u535a\u58eb\u5b66\u4f4d\u3002\u968f\u540e\u5728\u66f2\u961c\u5e08\u8303\u5927\u5b66\u7269\u7406\u5de5\u7a0b\u5b66\u9662\u5de5\u4f5c\u3002\u76ee\u524d\u4e3b\u8981\u4ece\u4e8b\u56fa\u4f53\u529f\u80fd\u6750\u6599\u6027\u8d28\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76\u548c\u7ed3\u6784\u641c\u7d22\u7b97\u6cd5\u7684\u5f00\u53d1\u3002\u622a\u6b62\u4e8e2019\u5e741\u6708\uff0c\u5171\u8ba1\u53d1\u8868\u5b66\u672fSCI\u8bba\u658717\u7bc7\uff0c\u5176\u4e2d\u7b2c\u4e00\u4f5c\u8005\u8bba\u6587\u51715\u7bc7\u3002\u76f8\u5173\u5de5\u4f5c\u53d1\u8868\u5728J. Mater. Chem. A\uff0cJ. Phys. Chem. Lett.\uff0cJ. Mater. Chem. C\u7b49\u56fd\u9645\u77e5\u540d\u5b66\u672f\u671f\u520a\u4e0a\u3002\u5e76\u5f00\u53d1\u4e86qvasp\u7a0b\u5e8f\u7528\u4ee5\u8f85\u52a9\u5904\u7406VASP\u7684\u8f93\u5165\u548c\u8f93\u51fa\u6587\u4ef6\u3002<\/p>\n

\u5510\u535a\u58eb\u3001\u6613\u535a\u58eb\u4e8e2019\u5e74\u7b7e\u7ea6\u6210\u4e3a\u6750\u6599\u4eba\u8ba1\u7b97\u79d1\u6280\u987e\u95ee\u3002<\/p>\n

\u8bfe\u7a0b\u8d44\u6599<\/strong><\/p>\n

\u914d\u5957\u8d44\u6599\u7d22\u53d6\u8bf7\u52a0\u5fae\u4fe1maxw89<\/p>\n

\u89c6\u9891\u89c2\u770b<\/b><\/p>\n

\u8bf7\u8fdb\u5165\u6750\u6599\u4ebaAPP\u8d2d\u4e70\uff0c\u552e\u4ef7699\uff0c\u8d2d\u4e70\u540e\u53ef\u5728APP\u5185\u7533\u8bf7\u5f00\u7968<\/p>\n

\u5b89\u5353\u7248APP\u5e94\u7528\u5b9d\u4e0b\u8f7d\u5730\u5740\uff08\u4e5f\u53ef\u5728\u534e\u4e3a\u5546\u5e97\u3001\u767e\u5ea6\u624b\u673a\u52a9\u624b\u3001\u8c4c\u8c46\u835a\u7b49\u5e94\u7528\u5546\u5e97\u641c\u7d22\u6750\u6599\u4eba\uff09<\/p>\n

\"\"<\/p>\n

ios\u7248\u624b\u673a\u8bf7\u8054\u7cfb\u5ba2\u670d\u529e\u7406\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"

6\u6708\u4e2d\u65ec\uff0c\u6750\u6599\u4eba\u4e3e\u529e\u4e86\u300a\u7b2c\u4e00\u6027\u539f\u7406\u8f6f\u4ef6\u4f7f\u7528\u53ca\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u8ba1\u7b97\u300b\u7ebf\u4e0b\u57f9\u8bad\u5e76\u5168\u7a0b\u5f55\u50cf\u3002\u7ecf\u8fc7\u6574\u7406\uff0c\u4e3b\u9898\u4e09\u2014\u2014\u300a\u56fa\u4f53\u7269\u7406\u4e0e\u8868\u9762\u65b9\u5411\u6027\u8d28\u8ba1\u7b97\u8fdb\u9636\u300b\u5b8c\u6574\u89c6\u9891\u4e0a\u7ebf\u4e8e\u6750\u6599\u4ebaA…<\/p>\n","protected":false},"author":2,"featured_media":179218,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[45],"tags":[],"class_list":["post-179216","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-huodong"],"_links":{"self":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/179216"}],"collection":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=179216"}],"version-history":[{"count":1,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/179216\/revisions"}],"predecessor-version":[{"id":179219,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/posts\/179216\/revisions\/179219"}],"wp:featuredmedia":[{"embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=\/wp\/v2\/media\/179218"}],"wp:attachment":[{"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=179216"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=179216"},{"taxonomy":"post_tag","embeddable":true,"href":"http:\/\/www.cailiaoniu.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=179216"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}