{"id":272061,"date":"2026-05-30T09:21:00","date_gmt":"2026-05-30T01:21:00","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=272061"},"modified":"2026-05-30T00:30:55","modified_gmt":"2026-05-29T16:30:55","slug":"%e4%ba%8c%e7%bb%b4%e5%8f%8c%e5%b1%82t-ruo2%e6%9d%90%e6%96%99%e5%8f%97%e5%a0%86%e5%8f%a0%e5%bd%b1%e5%93%8d%e7%9a%84%e6%8b%93%e6%89%91%e6%80%a7%e8%b4%a8%e5%8f%8a%e5%85%b6%e5%af%b9%e5%a4%96%e5%8a%a0","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=272061","title":{"rendered":"\u4e8c\u7ef4\u53cc\u5c42T-RuO2\u6750\u6599\u53d7\u5806\u53e0\u5f71\u54cd\u7684\u62d3\u6251\u6027\u8d28\u53ca\u5176\u5bf9\u5916\u52a0\u7535\u573a\u54cd\u5e94\u7684\u7b2c\u4e00\u6027\u539f\u7406\u7814\u7a76"},"content":{"rendered":"\n<p>\u3010\u7814\u7a76\u80cc\u666f\u3011<\/p>\n\n\n\n<p>\u4e8c\u7ef4\u62d3\u6251\u7edd\u7f18\u4f53\u4ee5\u5176\u65e0\u8017\u6563\u8fb9\u7f18\u6001\u4e3a\u7279\u5f81\uff0c\u662f\u7814\u7a76\u78c1\u6027\u4e0e\u62d3\u6251\u5b66\u76f8\u4e92\u4f5c\u7528\u7684\u5173\u952e\u5e73\u53f0\u3002\u8fd9\u79cd\u76f8\u4e92\u4f5c\u7528\u7684\u4e3b\u8981\u8868\u73b0\u5305\u62ec\u91cf\u5b50\u81ea\u65cb\u970d\u5c14\u6548\u5e94\uff08QSHE\uff09\u548c\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u6548\u5e94\uff08QAHE\uff09\u3002\u5728\u8fc7\u53bb\u51e0\u5341\u5e74\u4e2d\uff0c\u5bfb\u627e\u80fd\u591f\u5728\u6ca1\u6709\u6717\u9053\u80fd\u7ea7\u7684\u60c5\u51b5\u4e0b\u5b9e\u73b0\u91cf\u5b50\u5316\u8f93\u8fd0\u7684\u6750\u6599\u4e00\u76f4\u662f\u51dd\u805a\u6001\u7269\u7406\u7684\u70ed\u70b9\u3002\u7136\u800c\uff0c\u5bfb\u627e\u517c\u5177\u7ed3\u6784\u7a33\u5b9a\u6027\u548c\u53ef\u8c03\u63a7\u62d3\u6251\u6027\u8d28\u7684\u4e8c\u7ef4\u62d3\u6251\u7edd\u7f18\u4f53\u5bf9\u4e8e\u5f00\u53d1\u529f\u80fd\u6750\u6599\u4ecd\u662f\u4e00\u9879\u91cd\u5927\u6311\u6218\u3002\u5728\u6b64\u80cc\u666f\u4e0b\uff0c\u65b0\u578b\u4e8c\u7ef4\u78c1\u6027\u62d3\u6251\u6750\u6599T-RuO<sub>2<\/sub>\u6210\u4e3a\u6781\u5177\u7ade\u4e89\u529b\u7684\u5019\u9009\u6750\u6599\u3002\u8fd1\u671f\uff0c\u7814\u7a76\u4eba\u5458\u5df2\u6210\u529f\u901a\u8fc7\u5b9e\u9a8c\u5408\u6210\u7a33\u5b9a\u7684 T-RuO<sub>2<\/sub>&nbsp;\u7eb3\u7c73\u7247\uff0c\u4e3a\u8fdb\u4e00\u6b65\u63a2\u7d22\u63d0\u4f9b\u4e86\u575a\u5b9e\u7684\u5b9e\u9a8c\u57fa\u7840\u3002\u5c3d\u7ba1\u53d6\u5f97\u4e86\u8fd9\u4e9b\u8fdb\u5c55\uff0cT-RuO<sub>2<\/sub>&nbsp;\u591a\u5c42\u7ed3\u6784\u4e2d\u62d3\u6251\u6027\u8d28\u7684\u6f14\u53d8\u5728\u5f88\u5927\u7a0b\u5ea6\u4e0a\u4ecd\u672a\u88ab\u63a2\u7d22 \u3002\u6b64\u5916\uff0c\u4e3a\u4e86\u6709\u6548\u5730\u5b9a\u5236\u62d3\u6251\u6027\u8d28\uff0c\u7814\u7a76\u8fd9\u4e9b\u7279\u6027\u5bf9\u5916\u52a0\u7535\u573a\u7b49\u5916\u90e8\u523a\u6fc0\u7684\u54cd\u5e94\uff0c\u662f\u8fc8\u5411\u5b9e\u9645\u62d3\u6251\u5668\u4ef6\u5e94\u7528\u5728\u79d1\u5b66\u4e0a\u81f3\u5173\u91cd\u8981\u7684\u4e00\u6b65\u3002<\/p>\n\n\n\n<p>\u3010\u5de5\u4f5c\u4ecb\u7ecd\u3011<\/p>\n\n\n\n<p>\u8fd1\u65e5\uff0c\u4e2d\u5c71\u5927\u5b66\u9648\u6977\u70ab\u8bfe\u9898\u7ec4\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u8ba1\u7b97\uff0c\u7cfb\u7edf\u5730\u7814\u7a76\u4e86\u53cc\u5c42T-RuO<sub>2<\/sub>\u7684\u78c1\u6027\u548c\u62d3\u6251\u6027\u8d28\uff0c\u91cd\u70b9\u5173\u6ce8\u4e86\u62d3\u6251\u76f8\u4e0e\u78c1\u8026\u5408\u6784\u578b\u4e4b\u95f4\u7684\u8054\u7cfb\u3002\u7814\u7a76\u8868\u660e\uff0c\u65e0\u8bba\u91c7\u7528AA\u8fd8\u662fAB\u5806\u53e0\uff0cT-RuO<sub>2<\/sub>\u53cc\u5c42\u7ed3\u6784\u5728\u94c1\u78c1\uff08FM\uff09\u6001\u4e0b\u5747\u4f1a\u4ea7\u751f\u5177\u6709\u9ad8\u9648\u6570\uff08C=-4\uff09\u7684\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u6001\uff0c\u5176\u5e26\u9699\u5206\u522b\u4e3a137 meV\uff08AA\u5806\u53e0\uff09\u548c139 meV\uff08AB\u5806\u53e0\uff09\u3002\u76f8\u53cd\uff0c\u53cd\u94c1\u78c1\uff08AFM\uff09\u53cc\u5c42\u88ab\u8bc1\u5b9e\u4e3a\u91cf\u5b50\u81ea\u65cb\u970d\u5c14\u7edd\u7f18\u4f53\uff0c\u5177\u6709\u975e\u5e73\u5eb8\u7684\u62d3\u6251\u4e0d\u53d8\u91cfZ<sub>2<\/sub>=1\u3002\u6b64\u5916\uff0c\u4f5c\u8005\u8fd8\u63a2\u8ba8\u4e86\u9762\u5916\u7535\u573a\u5bf9\u7535\u5b50\u548c\u62d3\u6251\u6027\u8d28\u7684\u8c03\u63a7\u4f5c\u7528\uff0c\u53d1\u73b0\u7535\u573a\u53ef\u6709\u6548\u8c03\u8282\u5e26\u9699\uff0c\u5e76\u5f15\u8d77\u4ece\u62d3\u6251\u7edd\u7f18\u6001\u5230\u4f20\u7edf\u91d1\u5c5e\u6001\u7684\u76f8\u53d8\u3002\u8be5\u6587\u7ae0\u53d1\u8868\u5728\u7269\u7406\u5316\u5b66\u9886\u57df\u4e13\u4e1a\u671f\u520aThe Journal of Physical Chemistry C\uff082026, 130, 7447\u22127453\uff09\u4e0a\uff0c\u4e2d\u5c71\u5927\u5b66\u7855\u58eb\u751f\u738b\u601d\u8fdc\u4e3a\u672c\u6587\u7b2c\u4e00\u4f5c\u8005\u3002<\/p>\n\n\n\n<p>\u3010\u5185\u5bb9\u8868\u8ff0\u3011<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li>\u8ba1\u7b97\u65b9\u6cd5<\/li>\n<\/ol>\n\n\n\n<p>\u7814\u7a76\u91c7\u7528\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u7684\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\uff0c\u901a\u8fc7VASP\u8f6f\u4ef6\u5305\u8fdb\u884c\u8ba1\u7b97\u3002\u4ea4\u6362\u5173\u8054\u76f8\u4e92\u4f5c\u7528\u91c7\u7528\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\uff08GGA\uff09\u6846\u67b6\u4e0b\u7684PBE\u6cdb\u51fd\u6765\u63cf\u8ff0\u3002\u5e73\u9762\u6ce2\u622a\u65ad\u80fd\u8bbe\u7f6e550 eV\u3002\u4e3a\u4e86\u51c6\u786e\u63cf\u8ff0Ru\u539f\u5b50\u7684\u7535\u5b50\u5f3a\u5173\u8054\u4f5c\u7528\uff0c\u5f15\u5165\u4e86Hubbard U\u53c2\u6570\uff0c\u4e14\u7ecf\u8fc7\u7cfb\u7edf\u6d4b\u8bd5\u9009\u53d6U = 1\u3002\u6b64\u5916\uff0c\u91c7\u7528DFT-D3\u65b9\u6cd5\u6765\u4fee\u6b63\u5c42\u95f4\u7684\u8303\u5fb7\u534e\u76f8\u4e92\u4f5c\u7528\u3002\u62d3\u6251\u6027\u8d28\u7684\u5206\u6790\u57fa\u4e8eWannier90\u8f6f\u4ef6\u5305\u6784\u5efa\u7684\u6700\u5927\u5c40\u57df\u5316Wannier\u51fd\u6570\u8fdb\u884c\u3002\u62d3\u6251\u4e0d\u53d8\u91cfZ<sub>2<\/sub>=1\u548c\u9648\u6570\u7684\u8ba1\u7b97\u5219\u5229\u7528WannierTools\u8f6f\u4ef6\u5305\u5b8c\u6210 \u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u7ed3\u679c\u4e0e\u8ba8\u8bba<\/li>\n<\/ul>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"194\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/2382c315a6ba396-33.png\" alt=\"\" class=\"wp-image-272062\"\/><\/figure>\n\n\n\n<p>\u56fe1. (a)\u5355\u5c42T-RuO<sub>2<\/sub>\u3001(b) AA\u548c (c) AB\u5806\u53e0T-RuO<sub>2<\/sub>\u53cc\u5c42\u7684\u9876\u90e8\u548c\u4fa7\u9762\u6676\u4f53\u7ed3\u6784\u3002\u56fe (d) \u663e\u793a\u4e86\u5728 AA \u548c AB \u60c5\u51b5\u4e0b\uff0cAFM \u8026\u5408\u72b6\u6001\u4e0b\u603b\u80fd\u91cf\u5bf9\u5c42\u95f4\u8ddd\u79bb\u7684\u4f9d\u8d56\u6027\u5173\u7cfb\u3002<\/p>\n\n\n\n<p>T-RuO<sub>2<\/sub>\u5c5e\u4e8e\u7a7a\u95f4\u7fa4 P-3m1\uff08No. 164\uff09\u7684\u516d\u65b9\u6676\u683c\u7ed3\u6784\u3002\u5355\u5c42\u7ed3\u6784\u5448\u73b0FM\u6709\u5e8f\uff0c\u800c\u5728\u53cc\u5c42\u4f53\u7cfb\u4e2d\uff0c\u5c42\u95f4AFM\u6784\u578b\u5728\u80fd\u91cf\u4e0a\u66f4\u4e3a\u7a33\u5b9a\uff0c\u5c3d\u7ba1\u4e24\u8005\u7684\u80fd\u91cf\u5dee\u4ecd\u7136\u76f8\u5bf9\u8f83\u5c0f\u3002\u8fd9\u8868\u660e\u53ef\u4ee5\u901a\u8fc7\u5916\u52a0\u78c1\u573a\u5728\u53cc\u5c42\u4f53\u7cfb\u4e2d\u8bf1AFM\u4e0eFM\u6709\u5e8f\u4e4b\u95f4\u7684\u76f8\u53d8\u3002\u7ed3\u5408\u81ea\u65cb\u8f68\u9053\u8026\u5408\uff08SOC\uff09\u5bf9Ru\u8f68\u9053\u7684\u6295\u5f71\u80fd\u5e26\u7ed3\u6784\u5206\u6790\u8fdb\u4e00\u6b65\u8868\u660e\uff0c\u5355\u5c42T-RuO<sub>2<\/sub>\u7684Ru\u2013d<sub>z<\/sub><sup>2<\/sup>\u3001Ru\u2013d<sub>yz<\/sub>\u00a0\u548c Ru\u2013d<sub>xy<\/sub>\u8f68\u9053\u5728\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u7684\u7535\u5b50\u6001\u4e2d\u4f5c\u51fa\u91cd\u8981\u8d21\u732e\u3002\u8003\u8651SOC\u8026\u5408\u5e76\u7834\u574f\u65f6\u95f4\u53cd\u6f14\u5bf9\u79f0\u6027\u540e\uff0c\u53ef\u4ee5\u89c2\u5bdf\u5230\u5982\u56fe2(b)\u6240\u793a147meV\u95f4\u63a5\u5e26\u9699\u7684\u6253\u5f00\u3002\u8be5SOC\u8bf1\u5bfc\u7684\u5e26\u9699\u610f\u5473\u7740\u53ef\u80fd\u5b58\u5728\u62d3\u6251\u76f8\u3002\u800c\u4e14\uff0c\u8fd9\u79cd\u975e\u5e73\u51e1\u62d3\u6251\u6027\u5728\u56fe2 (c)\u4e2d\u5f97\u5230\u4e86\u4f53\u73b0\uff1a\u5728 (010) \u8868\u9762\u4e0a\u51fa\u73b0\u65e0\u80fd\u9699\u7684\u91cf\u5b50\u4f20\u5bfc\u901a\u9053\uff0c\u4ee5\u53ca\u76f8\u5e94\u7684\u91cf\u5b50\u5316\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u5171\u540c\u8868\u660e (C = -2)\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"167\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/ce6e2814f207c93-31.png\" alt=\"\" class=\"wp-image-272063\"\/><\/figure>\n\n\n\n<p>\u56fe 2. (a) \u5355\u5c42T-RuO<sub>2<\/sub>\u7684\u4e8c\u7ef4\u5e03\u91cc\u6e0a\u533a\u548c\u76f8\u5e94\u7684\u9ad8\u5bf9\u79f0\u70b9\u3002(b)\u5355\u5c42T-RuO<sub>2<\/sub>\u4e0eSOC\u7684\u8f68\u9053\u6743\u91cd\u80fd\u5e26\u7ed3\u6784\u3002(c)\u5355\u5c42T-RuO<sub>2<\/sub>\u7684(010)\u8868\u9762\u6001\u5bc6\u5ea6\u548c\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u3002<\/p>\n\n\n\n<p>\u6587\u7ae0\u968f\u540e\u8f6c\u5411T-RuO<sub>2<\/sub>\u53cc\u5c42\u7cfb\u7edf\u7684\u7814\u7a76\uff0c\u91cd\u70b9\u5173\u6ce8\u4e24\u79cd\u4e0d\u540c\u7684\u5c42\u95f4\u8026\u5408\u76f8\u4e92\u4f5c\u7528\uff0c\u5373FM\u548cAFM\u6784\u578b\u3002FM \u8026\u5408\u7684\u53cc\u5c42\u7cfb\u7edf\u8868\u73b0\u51fa\u6bcf\u4e2a\u91d1\u5c5e\u539f\u5b501.5\u03bcB\u7684\u78c1\u77e9\uff0c\u4ece\u800c\u6253\u7834\u4e86PT\u5bf9\u79f0\u6027\uff08\u5176\u4e2dP\u4e3a\u7a7a\u95f4\u53cd\u6f14\u5bf9\u79f0\u6027\uff0cT\u4e3a\u65f6\u95f4\u53cd\u6f14\u5bf9\u79f0\u6027\uff09\u3002\u8fd9\u79cd\u5bf9\u79f0\u6027\u7834\u7f3a\u5bfc\u81f4AA\u548cAB\u5806\u53e0\u65b9\u5f0f\u4e0bRu\u7684\u80fd\u5e26\u53d1\u751f\u5206\u88c2\u3002\u5728\u5f15\u5165SOC\u540e\uff0c\u89c2\u5bdf\u5230\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u51fa\u73b0\u4e86\u663e\u8457\u7684\u80fd\u9699\u5f00\u542f\uff0c\u5176\u8ba1\u7b97\u503c\u5206\u522b\u4e3a137meV\uff08AA \u5806\u53e0\uff09\u548c139 meV\uff08AB\u5806\u53e0\uff09\u3002\u53cc\u5c42\u4f53\u7cfb\u5728K\u70b9\u9644\u8fd1\u660e\u663e\u53ef\u89c1\u975e\u96f6\u503c\u8d1d\u5229\u66f2\u7387\u3002\u975e\u96f6\u8d1d\u91cc\u66f2\u7387\u7684\u5b58\u5728\u5bfc\u81f4\u4e86\u62d3\u6251\u975e\u5e73\u51e1\u7684\u9648\u6570\uff0c\u8fd9\u4e0e\u5355\u5c42\u60c5\u51b5\u4e2d\u89c2\u5bdf\u5230\u7684\u73b0\u8c61\u7c7b\u4f3c\u3002AA\u548cAB\u5806\u53e0\u7cfb\u7edf\u5728 (010)\u8868\u9762\u7684\u8fb9\u7f18\u6001\u5747\u53ef\u4ee5\u8bc6\u522b\u51fa\u56db\u4e2a\u624b\u6027\u8fb9\u7f18\u901a\u9053\uff0c\u8fd9\u4e0e\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u03c3<sub>xy<\/sub>\u4e00\u81f4\u3002\u8fd9\u4e9b\u7279\u5f81\u8bc1\u5b9e\u4e86FM\u53cc\u5c42\u7cfb\u7edf\u7684\u9648\u6570C = -4\u3002\u603b\u7684\u6765\u8bf4\uff0c\u8fd9\u4e9b\u53d1\u73b0\u8868\u660e\uff0c\u901a\u8fc7\u5806\u53e0\u4e24\u4e2aT-RuO<sub>2<\/sub>\u5355\u5c42\uff0c\u5177\u6709 FM \u5c42\u95f4\u8026\u5408\u7684AA\u548cAB\u5806\u53e0T-RuO<sub>2<\/sub>\u53cc\u5c42\u5747\u53ef\u627f\u8f7d\u9ad8\u9648\u6570\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u6001\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"337\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/7f88dbbcaa77a1d-30.png\" alt=\"\" class=\"wp-image-272064\"\/><\/figure>\n\n\n\n<p>\u56fe3.(a) FM\u5806\u53e0\u5bf9\u62d3\u6251\u7279\u6027\u5f71\u54cd\u7684\u793a\u610f\u56fe\u3002(b)\u5177\u6709FM\u6001\u7684AA\u548cAB\u5806\u53e0\u6784\u578bT-RuO<sub>2<\/sub>\u7684\u80fd\u5e26\u7ed3\u6784\u3002(c) AA\u5806\u53e0\u7ed3\u6784\u7684\u8d1d\u91cc\u66f2\u7387\u5206\u5e03\u3002(d, e) AA\u548cAB\u5806\u53e0\u7ed3\u6784T-RuO<sub>2<\/sub>\u7684(010)\u8868\u9762\u4e0a\u7684\u8868\u9762\u6001\u5bc6\u5ea6\u548c\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u7535\u5bfc<\/p>\n\n\n\n<p>\u53e6\u5916\uff0cAFM\u5c42\u95f4\u8026\u5408\u4f53\u7cfb\u5728\u5f15\u5165SOC\u540e\uff0cAA\u548cAB \u914d\u7f6e\u5206\u522b\u4ea7\u751f\u4e86123 meV\u548c121 meV\u7684\u62d3\u6251\u80fd\u9699\uff0c\u5982\u56fe 4(b) \u6240\u793a\u3002\u5c3d\u7ba1\u5355\u5c42\u8868\u73b0\u51fa\u975e\u96f6\u7684\u8d1d\u91cc\u66f2\u7387\uff0c\u4f46AFM\u53cc\u5c42\u4e2d\u7684PT\u5bf9\u79f0\u6027\u4f1a\u8feb\u4f7f\u5168\u5c40\u8d1d\u91cc\u66f2\u7387\u5f52\u96f6\u3002\u9274\u4e8e\u4e24\u5c42\u5177\u6709\u76f8\u53cd\u7684\u78c1\u77e9\uff0c\u8fd9\u79cd\u5168\u5c40\u8d1d\u5229\u66f2\u7387\u5f52\u96f6\u7684\u73b0\u8c61\u662f\u901a\u8fc7\u4e00\u79cd\u62b5\u6d88\u673a\u5236\u5b9e\u73b0\u7684\uff0c\u5373\u9876\u5c42\u548c\u5e95\u5c42\u8d21\u732e\u4e86\u7b26\u53f7\u76f8\u53cd\u7684\u8d1d\u91cc\u66f2\u7387\u3002\u53e6\u5916\uff0c\u8be5\u7cfb\u7edf\u5177\u6709\u87ba\u65cb\u8fb9\u7f18\u6001\u7279\u5f81\uff0c\u8fd9\u4e0e\u62d3\u6251\u975e\u5e73\u51e1\u7684Z<sub>2<\/sub>\u76f8\u4e00\u81f4\u3002\u4e3a\u4e86\u8bc1\u5b9e\u8fd9\u4e00\u70b9\uff0c\u56fe4(c)\u548c4(d)\u5c55\u793a\u4e86AA\u548cAB\u5806\u53e0\u7cfb\u7edf\u5728(010)\u8868\u9762\u7684\u8fb9\u7f18\u6001\u4ee5\u53caWannier \u7535\u8377\u4e2d\u5fc3\u7684\u6f14\u53d8\uff0c\u8868\u660e\u5176\u62d3\u6251\u4e0d\u53d8\u91cf Z<sub>2<\/sub>&nbsp;= 1\u3002\u4ece\u7406\u8bba\u4e0a\u8bb2\uff0c\u5b9e\u73b0\u4e8c\u7ef4\u53cd\u94c1\u78c1\u62d3\u6251\u7edd\u7f18\u4f53\u7684\u4e00\u79cd\u6f5c\u5728\u65b9\u6cd5\u662f\u5c06\u4e24\u4e2a\u78c1\u77e9\u5927\u5c0f\u76f8\u7b49\u4e14\u65b9\u5411\u76f8\u53cd\u7684\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u7edd\u7f18\u4f53\u8fdb\u884c\u53e0\u52a0\u3002\u7531\u6b64\u4ea7\u751f\u7684\u87ba\u65cb\u8fb9\u7f18\u6001\u2014\u7c7b\u4f3c\u4e8e\u91cf\u5b50\u81ea\u65cb\u970d\u5c14\u6548\u5e94\u4e2d\u7684\u8fb9\u7f18\u6001\uff0c\u4e5f\u53ef\u4ee5\u7406\u89e3\u4e3a\u4e24\u4e2a\u53cd\u5411\u4f20\u64ad\u7684\u624b\u6027\u6a21\u5f0f\u7684\u53e0\u52a0\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"396\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/4e9a0ba2491dfde-28.png\" alt=\"\" class=\"wp-image-272065\"\/><\/figure>\n\n\n\n<p>\u56fe 4.(a) AFM\u5806\u53e0\u5bf9\u62d3\u6251\u7279\u6027\u5f71\u54cd\u7684\u793a\u610f\u56fe\u3002(b) \u5177\u6709 AFM \u72b6\u6001\u7684AA\u548cAB\u5806\u53e0\u7ed3\u6784T-RuO<sub>2<\/sub>\u7684\u80fd\u5e26\u7ed3\u6784\u3002(c, d) AA\u548cAB\u5806\u53e0\u6784\u578bT-RuO<sub>2<\/sub>\u7684(010)\u8868\u9762\u4e0a\u7684\u8868\u9762\u6001\u5bc6\u5ea6\u548cWannier\u7535\u8377\u4e2d\u5fc3\u7684\u6f14\u5316\u3002<\/p>\n\n\n\n<p>\u4e3a\u4e86\u8fdb\u4e00\u6b65\u7814\u7a76\u5355\u5c42\u548c\u53cc\u5c42T-RuO<sub>2<\/sub>\u7684\u78c1\u5b66\u6027\u8d28\uff0c\u6211\u4eec\u91c7\u7528\u4e86\u4e00\u4e2a\u7b80\u5316\u7684\u4f0a\u8f9b\uff08Ising\uff09\u6a21\u578b\u6765\u5206\u6790\u5c42\u5185\u548c\u5c42\u95f4\u4ea4\u6362\u8026\u5408\uff0c\u8be5\u6a21\u578b\u8003\u8651\u4e86Ru\u539f\u5b50\u7684\u6700\u8fd1\u90bb\uff08NN\uff09\u548c\u6b21\u6700\u8fd1\u90bb\uff08NNN\uff09\u76f8\u4e92\u4f5c\u7528\u3002\u5982\u56fe5(a)-(c)\u6240\u793a\uff0c\u6211\u4eec\u7684\u5206\u6790\u5305\u62ec\u4e86\u4e00\u4e2a2\u00d72\u8d85\u80de\u5185\u5355\u5c42\u7684\u4e09\u79cd\u78c1\u7ed3\u6784\uff0c\u5373\u4e00\u4e2a\u94c1\u78c1\uff08FM\uff09\u76f8\u3001\u4e00\u4e2a\u6761\u5e26\u72b6\u53cd\u94c1\u78c1\uff08stripy AFM\uff09\u76f8\u548c\u4e00\u4e2a\u952f\u9f7f\u72b6\u53cd\u94c1\u78c1\uff08zigzag AFM\uff09\u76f8\u3002\u53cc\u5c42\u7684\u5177\u4f53\u78c1\u7ed3\u6784\u5728\u6587\u7ae0\u8865\u5145\u6750\u6599\u7684\u56feS1\u4e2d\u7ed9\u51fa\u3002\u56fe5(d) \u548c 5(e) \u8868\u793a\u7cfb\u7edf\u4e2d\u5b58\u5728\u7684\u78c1\u4ea4\u6362\u76f8\u4e92\u4f5c\u7528\u3002\u7b80\u5316\u540e\u7684Ising\u6a21\u578b\u6700\u7ec8\u786e\u5b9a\u5982\u4e0b\uff1a<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"76\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/b14210e1ee30421-27.png\" alt=\"\" class=\"wp-image-272066\"\/><\/figure>\n\n\n\n<p>\u8fd9\u91cc\uff0cJ<sub>intra1<\/sub>\u8868\u793a\u6700\u8fd1\u90bbRu-Ru\u5c42\u5185\u4ea4\u6362\u76f8\u4e92\u4f5c\u7528\uff0c\u800c J<sub>intra2<\/sub>\u5bf9\u5e94\u4e8e\u6b21\u6700\u8fd1\u90bb\u5c42\u5185\u4ea4\u6362\u76f8\u4e92\u4f5c\u7528\u3002\u4e3a\u4e86\u63cf\u8ff0\u53cc\u5c42\u7cfb\u7edf\u4e2d\u7684\u5c42\u95f4\u8026\u5408\uff0c\u8fd8\u5f15\u5165\u4e86\u4e00\u4e2a\u989d\u5916\u7684\u5c42\u95f4\u4ea4\u6362\u53c2\u6570J<sub>inter1<\/sub>\u3002\u6c42\u548c\u9879\u5305\u62ec\u53cc\u5c42\u7cfb\u7edf\u540c\u5c42\u5185\u4ee5\u53ca\u76f8\u90bb\u5c42\u4e4b\u95f4\u7684\u6700\u8fd1\u90bb\u548c\u6b21\u6700\u8fd1\u90bb\u76f8\u4e92\u4f5c\u7528\uff0c\u8fd9\u4e9b\u78c1\u4ea4\u6362\u8026\u5408\u4e4b\u95f4\u7684\u76f8\u4e92\u4f5c\u7528\u51b3\u5b9a\u4e86T-RuO<sub>2<\/sub>\u7cfb\u7edf\u7684\u78c1\u57fa\u6001\u3002\u4e0b\u6807i\u548cj\u7d22\u5f15\u78c1\u6027Ru\u539f\u5b50\uff0cS<sub>i<\/sub>\u548cS<sub>j<\/sub>\u4ee3\u8868\u5b83\u4eec\u5404\u81ea\u7684\u81ea\u65cb\u3002\u7136\u800c\uff0c\u9700\u8981\u6ce8\u610f\u7684\u662f\uff0c\u6b64\u5904\u7ed9\u51fa\u7684\u78c1\u77e9\u4e0e\u5f15\u5165SOC\u540e\u83b7\u5f97\u7684\u503c\u6709\u6240\u4e0d\u540c\uff0c\u5982\u6587\u7ae0\u8865\u5145\u6750\u6599\u4e2d\u7684\u56feS3\u6240\u793a\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"107\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/de5bcf7d8eaea98-21.png\" alt=\"\" class=\"wp-image-272067\"\/><\/figure>\n\n\n\n<p>\u88682\u603b\u7ed3\u4e86\u4ea4\u6362\u8026\u5408\u5e38\u6570\u3002\u8ba1\u7b97\u91c7\u7528\u4e86\u5305\u62ec PBE\u3001PBE+U\u548cSCAN\u5728\u5185\u7684\u51e0\u79cd\u6cdb\u51fd\u3002\u5bf9\u4e8e\u5355\u5c42\u7cfb\u7edf\uff0c\u6240\u6709\u6cdb\u51fd\u5747\u7ed9\u51fa\u4e86FM\u5c42\u5185\u8026\u5408\uff08\u8868\u73b0\u4e3a\u6b63\u7684J<sub>intra1<\/sub>\u548cJ<sub>intra2<\/sub>\uff09\uff0c\u5c3d\u7ba1\u5176\u6570\u503c\u5927\u5c0f\u6709\u6240\u4e0d\u540c\u3002\u5728AA\u5806\u53e0\u7684\u53cc\u5c42\u7cfb\u7edf\u4e2d\uff0c\u5404\u6cdb\u51fd\u8ba1\u7b97\u51fa\u7684\u5c42\u5185\u8026\u5408\u4ecd\u4e3b\u8981\u4fdd\u6301\u4e3a\u94c1\u78c1\u6027\u3002\u7136\u800c\uff0cSCAN\u6cdb\u51fd\u72ec\u7279\u5730\u9884\u6d4b\u51fa\u4e86\u8d1f\u7684J<sub>intra2<\/sub>\uff08-8.01 meV\uff09\uff0c\u8fd9\u8868\u660e\u53ef\u80fd\u5b58\u5728\u78c1\u7ade\u4e89\u6027\u4ea4\u6362\u8def\u5f84\u3002\u5728\u6240\u6709\u6cdb\u51fd\u4e2d\uff0c\u5c42\u95f4\u8026\u5408J<sub>intra1<\/sub>\u5747\u4e00\u81f4\u4e3a\u8d1f\u503c\uff0c\u6709\u529b\u5730\u8bc1\u5b9e\u4e86AFM\u5c42\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u5b58\u5728\u3002\u5bf9\u4e8eAB\u5806\u53e0\u7684\u53cc\u5c42\u7cfb\u7edf\uff0cPBE \u548c PBE+U \u4fdd\u6301\u4e86\u94c1\u78c1\u5c42\u5185\u8026\u5408\uff0c\u800c SCAN \u5219\u63ed\u793a\u4e86\u622a\u7136\u4e0d\u540c\u7684\u884c\u4e3a\uff1aJ<sub>intra1<\/sub>\u663e\u8457\u589e\u5f3a\uff0836.63 meV\uff09\uff0c\u4e14\u5b58\u5728\u5f88\u5927\u7684\u8d1fJ<sub>intra2<\/sub>\uff08-63.8 meV\uff09\uff0c\u8fd9\u8868\u660e\u5728\u6b21\u6700\u8fd1\u90bb\u5c42\u9762\u4e0a\u53cd\u94c1\u78c1\u6027\u5360\u4e3b\u5bfc\u5730\u4f4d\u3002\u5728\u5404\u6cdb\u51fd\u4e2d\uff0cAB \u5806\u53e0\u7684\u5c42\u95f4\u8026\u5408\u5747\u63a5\u8fd1\u4e8e\u96f6\uff0c\u53cd\u6620\u51fa\u5176\u78c1\u76f8\u4e92\u4f5c\u7528\u660e\u663e\u5f31\u4e8eAA\u5806\u53e0\uff0c\u8fd9\u53ef\u80fd\u662f\u7531\u4e8e\u8f83\u5927\u7684\u5c42\u95f4\u8ddd\u79bb\u5bfc\u81f4\u8f68\u9053\u91cd\u53e0\u51cf\u5c11\u6240\u81f4\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"600\" height=\"416\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2026\/05\/aa3023e0288002c-15.png\" alt=\"\" class=\"wp-image-272068\"\/><\/figure>\n\n\n\n<p>\u56fe5. 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