{"id":49189,"date":"2016-11-10T06:30:20","date_gmt":"2016-11-09T22:30:20","guid":{"rendered":"\/\/m.iemloyee.com\/?p=49189"},"modified":"2016-11-09T12:10:26","modified_gmt":"2016-11-09T04:10:26","slug":"prb%e7%ac%ac%e4%b8%80%e6%80%a7%e5%8e%9f%e7%90%86%e5%88%86%e6%9e%90co4nb2o9%e5%92%8c-co4ta2o9%e7%9a%84%e7%a3%81%e7%94%b5%e6%95%88%e5%ba%94","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=49189","title":{"rendered":"Phys.Rev.B\uff1a\u7b2c\u4e00\u6027\u539f\u7406\u5206\u6790Co4Nb2O9\u548c Co4Ta2O9\u7684\u78c1\u7535\u6548\u5e94"},"content":{"rendered":"

\u3010\u5f15\u8a00\u3011<\/strong><\/p>\n

\u6700\u8fd1\uff0c\u6709\u5173\u78c1\u7535\u6548\u5e94\u6750\u6599\u7684\u7814\u7a76\u518d\u6b21\u5f15\u8d77\u4e86\u6781\u5927\u7684\u5173\u6ce8\uff0c\u78c1\u7535\u6548\u5e94\u5728\u591a\u529f\u80fd\u7535\u5b50\u8bbe\u5907\u7684\u7814\u53d1\u548c\u78c1\u7535\u7574\u5fae\u89c2\u673a\u5236\u7684\u7814\u7a76\u4e0a\u5177\u6709\u6781\u5927\u7684\u6f5c\u529b\u3002\u5177\u6709\u78c1\u7535\u6548\u5e94\u7684\u5178\u578b\u6750\u6599\u662fCr2<\/sub>O3<\/sub>\uff0c\u5176\u53cd\u94c1\u78c1\u6027\u7ed3\u6784\u5c31\u662f\u5728\u78c1\u7a7a\u95f4\u7fa4\u4e2d\u5f15\u5165\u7a7a\u95f4\u53cd\u6f14\u548c\u65f6\u95f4\u53cd\u6f14\uff0c\u5728\u78c1\u573a\u6216\u8005\u7535\u573a\u4f5c\u7528\u4e0b\uff0c\u7a7a\u95f4\u53cd\u6f14\u6216\u8005\u65f6\u95f4\u53cd\u6f14\u4f1a\u88ab\u7834\u574f\uff0c\u56e0\u6b64\u4ea7\u751f\u7535\u6781\u5316\u548c\u51c0\u78c1\u5316\u5f3a\u5ea6\u30021972\u5e74\uff0c\u79d1\u5b66\u5bb6\u5728M4<\/sub>A2<\/sub>O9<\/sub>\u7c7b\u578b\u6750\u6599\u4e2d\u4e5f\u53d1\u73b0\u4e86\u76f8\u4f3c\u7684\u78c1\u7535\u6548\u5e94\u3002\u8fd1\u6765\uff0c\u4e00\u7cfb\u5217\u8bba\u6587\u53d1\u8868\u4e86\u6709\u5173\u5176\u78c1\u7ed3\u6784\u53ca\u78c1\u7535\u7574\u7684\u8be6\u7ec6\u7814\u7a76\u7ed3\u679c\u3002\u4f8b\u5982\uff0cBertaut\u7b49\u4eba\u6307\u51fa\u5229\u7528\u5355\u6676\u4f53\u66f4\u5bb9\u6613\u5728C2\/c\u2032<\/sup>\u78c1\u7a7a\u95f4\u7fa4\u4e2d\u7ed9\u78c1\u77e9\u5b9a\u8f74\u53ca\u7814\u7a76Co4<\/sub>Nb2<\/sub>O9<\/sub> \u7684\u78c1\u7ed3\u6784\uff1b\u8fdb\u4e00\u6b65\uff0cKhanh\u7b49\u4eba\u6307\u51fa\u5728Co4<\/sub>Nb2<\/sub>O9<\/sub> \u7684\u78c1\u7535\u77e2\u91cf\u4e2d\u5b58\u5728\u4e00\u73af\u884c\u77e9\u3002<\/p>\n

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\u3010\u56fe\u6587\u4ecb\u7ecd\u3011<\/strong><\/p>\n

\u56fe1 \u78c1\u5316\u7387\u4e0e\u6e29\u5ea6\u7684\u5173\u7cfb\u66f2\u7ebf<\/strong><\/p>\n

\"1\"<\/p>\n

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\u56fe2 \u78c1\u77e9\u4e0e\u5916\u52a0\u7535\u573a\u7684\u5173\u7cfb\u66f2\u7ebf<\/strong><\/p>\n

\"2\"<\/p>\n

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\u56fe3\u00a0Co4<\/sub>Nb2<\/sub>O9 <\/sub>\u7684\u6676\u4f53\u7ed3\u6784<\/strong><\/p>\n

\"3\"<\/p>\n

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\"4\"<\/p>\n

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\"5\"<\/p>\n

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\u56fe6 \u8ba1\u7b97\u6a21\u62df\u5bc6\u5ea6\u72b6\u6001\u56fe<\/strong><\/p>\n

\"6\"<\/p>\n

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\u56fe7 \u6676\u4f53\u573a\u5288\u88c2\u793a\u610f\u56fe<\/strong><\/p>\n

\"7\"<\/p>\n

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\"8\"<\/p>\n

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\"9\"<\/p>\n

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\u56fe10\u00a0 Hartree-Fock\u8ba1\u7b97\u6a21\u578b<\/strong><\/p>\n

\"10\"<\/p>\n

\u5728\u5e73\u884c\u4e8ey\u8f74\u6216z\u8f74\u7684\u78c1\u573a\u4e2d\u7528Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u8ba1\u7b97G1<\/sub>\u6001\u5f97\u5230\u7684\u7535\u6781\u5316(P)\u3001\u81ea\u65cb(MS<\/sup>)\u3001\u8f68\u9053(ML<\/sup>)\u78c1\u5316\u5f3a\u5ea6\u7684\u975e\u96f6\u7ec4\u6210<\/p>\n

\u56fe11<\/strong> Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u7ed3\u679c<\/strong><\/p>\n

\"11\"<\/p>\n

\u5728\u5e73\u884c\u4e8ex\u8f74\u6216z\u8f74\u7684\u78c1\u573a\u4e2d\u7528Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u8ba1\u7b97G2<\/sub>\u6001\u5f97\u5230\u7684\u7535\u6781\u5316(P)\u3001\u81ea\u65cb(MS<\/sup>)\u3001\u8f68\u9053(ML<\/sup>)\u78c1\u5316\u5f3a\u5ea6\u7684\u975e\u96f6\u7ec4\u6210<\/p>\n

\u56fe12<\/strong> Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u7ed3\u679c<\/strong><\/p>\n

\"12\"<\/p>\n

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\u56fe13<\/strong> Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u7ed3\u679c<\/strong><\/p>\n

\"13\"<\/p>\n

\u5728\u65bd\u52a0\u7ed9Co(1)\u6216\u8005Co(2)\u4e9a\u6676\u683c\u78c1\u573a\u4e2d\u7528Hartree-Fock\u8ba1\u7b97\u6a21\u578b\u8ba1\u7b97G1<\/sub>\u6001\u5f97\u5230\u7684Co4<\/sub>Nb2<\/sub>O9<\/sub> \u548cCo4<\/sub>Ta2<\/sub>O9<\/sub>\u7535\u6781\u5316\u5f3a\u5ea6\uff0c\u201cCo(1)+ Co(2)\u201d\u8868\u793a\u4e24\u8005\u4e4b\u548c\uff0c\u201ctotal\u201d\u8868\u793a\u540c\u65f6\u65bd\u52a0\u7ed9\u4e24\u4e2a\u4e9a\u6676\u683c\u5747\u5300\u78c1\u573a\u7684\u6781\u5316\u5f3a\u5ea6\u3002<\/p>\n

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\"14\"<\/p>\n

\u5bf9Co4<\/sub>Nb2<\/sub>O9<\/sub> \u548cCo4<\/sub>Ta2<\/sub>O9<\/sub>\u8fdb\u884c\u5e73\u5747\u573aHartree-Fock\u8ba1\u7b97\u5f97\u5230\u7684\u603b\u80fd\u91cf\u4e0e\u81ea\u65cb\u87ba\u65cb\u77e2\u91cf\u7684\u5173\u7cfb<\/p>\n

\u3010\u5c0f\u7ed3\u3011<\/strong><\/p>\n

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\u6587\u732e\u94fe\u63a5\uff1a<\/strong>Origin of magnetoelectric effect in Co4Nb2O9\u00a0and Co4Ta2O9\u00a0: The lessons learned from the comparison of first-principles-based theoretical models and experimental data<\/a>\uff08Phys.Rev.B , 2016, DOI:10.1103\/PhysRevB.94.094427\uff09<\/p>\n

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