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1\u7684\u8d85\u80de\u4f53\u7cfb\u3002Berry\u66f2\u7387\u4e0eChern\u6570\u901a\u8fc7VASPBERY\u7a0b\u5e8f\u8ba1\u7b97\uff0c\u8fb9\u7f18\u6001\u4e0e\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u5219\u4f7f\u7528Wannier90\u4e0eWannierTools\u7a0b\u5e8f\u8fdb\u884c\u5206\u6790\uff0c\u5e76\u7ed3\u5408\u683c\u6797\u51fd\u6570\u65b9\u6cd5\u8ba1\u7b97\u534a\u65e0\u9650\u4f53\u7684\u62d3\u6251\u6027\u8d28\u3002\u5c45\u91cc\u6e29\u5ea6\u901a\u8fc7Monte Carlo\u65b9\u6cd5\u4f30\u7b97\uff0c\u4f7f\u7528\u7684\u662fmcsolver\u7a0b\u5e8f\u5b9e\u73b0\u3002<\/p>\n<p>&nbsp;<\/p>\n<ol>\n<li>\u7ed3\u679c\u4e0e\u8ba8\u8bba<\/li>\n<\/ol>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-267264\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72471-3.png\" alt=\"\" width=\"1489\" height=\"858\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72471-3.png 1489w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72471-3-300x173.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72471-3-768x443.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72471-3-1024x590.png 1024w\" sizes=\"(max-width: 1489px) 100vw, 1489px\" \/><\/p>\n<p>\u56fe1\uff1a\uff08a-b\uff09\u5355\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u7684\u6676\u4f53\u7ed3\u6784\u3002 (c-d)\u4e0d\u8003\u8651\u81ea\u65cb\u8f68\u9053\u8026\u5408\uff08SOC\uff09\u6548\u5e94\u4ee5\u53ca\u8003\u8651SOC\u65f6\u7684\u80fd\u5e26\u3002\uff08e\uff09\u8003\u8651SOC\u540eMn\u7684\u8f68\u9053\u6295\u5f71\u6001\u5bc6\u5ea6\u3002\uff08f\uff09\u8003\u8651SOC\u540eO\u7684\u6295\u5f71\u6001\u5bc6\u5ea6\u3002<\/p>\n<p>\n\u56fe1\u5c55\u793a\u4e86\u5355\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u7684\u6676\u4f53\u7ed3\u6784\u548c\u7535\u5b50\u6027\u8d28\u3002\u8be5\u7ed3\u6784\u5448\u8702\u7a9d\u72b6\u6676\u683c\uff0c\u4ee5Bi\uff0cO\uff0cMn\uff0cO\uff0cBi\u987a\u5e8f\u5806\u79ef\uff0c\u5c5e\u4e8eP31m\u7a7a\u95f4\u7fa4\uff0c\u5177\u6709\u7ed5z\u8f74\u7684C<sub>3<\/sub>\u53cd\u6f14\u5bf9\u79f0\u6027\uff0c\u7531\u80fd\u5e26\u56fe\u53ef\u77e5\u4e0d\u8003\u8651SOC\u65f6\u4e3a\u72c4\u62c9\u514b\u534a\u91d1\u5c5e\u6001\uff0c\u8003\u8651SOC\u540e\u6253\u5f00\u4e86110meV\u7684\u80fd\u9699\uff0cMn\u7684d\u8f68\u9053\u53ef\u4ee5\u5206\u4e3a\u4e09\u7ec4\uff0c\u5206\u522b\u4e3a\uff0c\uff08\uff0c\uff09\u4ee5\u53ca\uff08\uff0c\uff09\uff0cO\u7684p\u8f68\u9053\u5206\u4e3a\u548c\uff08\uff0c\uff09\u3002\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u7684\u8d21\u732e\u4e3b\u8981\u4e3aMn\u7684\uff08\uff0c\uff09\u8f68\u9053\u4e0eO\u7684\u8f68\u9053\u7684\u8026\u5408\u8d21\u732e\u3002\u00a0<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-267265\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72472-3.png\" alt=\"\" width=\"1504\" height=\"438\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72472-3.png 1504w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72472-3-300x87.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72472-3-768x224.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72472-3-1024x298.png 1024w\" sizes=\"(max-width: 1504px) 100vw, 1504px\" \/><\/p>\n<p>\u56fe2\uff1a\u5355\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u7684\u62d3\u6251\u6027\u8d28\uff08a\uff09\u8fb9\u7f18\u7535\u5b50\u6001\u5bc6\u5ea6\uff08b\uff09\u5012\u7a7a\u95f4\u7684\u8d1d\u91cc\u66f2\u7387\u5206\u5e03\u3002\uff08c\uff09\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u7684\u91cf\u5b50\u5316\u7684\u5bfc\u7535\u5e73\u53f0\u3002<\/p>\n<p>\u56fe2\u663e\u793a\u4e86\u4e8c\u7ef4\u5355\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u6cbf (1 0 0) \u65b9\u5411\u7684\u76f8\u5e94\u7684\u534a\u65e0\u9650\u7eb3\u7c73\u5e26\u7684\u62d3\u6251\u6027\u8d28\u8ba1\u7b97\u7ed3\u679c\uff0c\u5176\u4e2d\u5728\u0413(0, 0, 0) \u70b9\u9644\u8fd1\u53ef\u4ee5\u89c2\u5bdf\u5230\u4e00\u4e2a\u624b\u6027\u8fb9\u7f18\u6001\uff0c\u5728X (0.5, 0, 0)\u70b9\u9644\u8fd1\u6709\u4e24\u4e2a\u8fb9\u7f18\u6001\uff0c\u603b\u5171\u6709\u4e09\u4e2a\u8fb9\u7f18\u901a\u9053\u3002\u5728\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u51fa\u73b0\u4e86\u91cf\u5b50\u5316\u7684\u5bfc\u7535\u5e73\u53f0\uff0c\u4e14\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u7531\u516c\u5f0f\u5f97\u5230\uff0c\u7ed3\u679c\u4e5f\u5370\u8bc1\u4e86\uff0c\u5373\u9648\u6570\u4e3a3\u3002\u8d1d\u91cc\u66f2\u7387\u6cbf\u5e03\u91cc\u6e0a\u533a\u7684\u9ad8\u5bf9\u79f0\u7ebf\u5185\u5bf9\u79f0\u5206\u5e03\uff0c\u5728\u9ad8\u5bf9\u79f0\u70b9\u9644\u8fd1\u53ef\u4ee5\u89c2\u5bdf\u5230\u975e\u96f6\u503c\u3002\u9648\u6570C\u662f\u6839\u636e\u6574\u4e2a\u5e03\u91cc\u6e0a\u533a\u7684\u8d1d\u91cc\u66f2\u7387\u79ef\u5206\u8ba1\u7b97\u5f97\u51fa\u7684\uff0c\u901a\u8fc7\u5bf9\u5e03\u91cc\u6e0a\u533a\u7684\u975e\u96f6\u8d1d\u91cc\u66f2\u7387\u79ef\u5206\uff0c\u53ef\u4ee5\u5f97\u5230\u4e00\u4e2a\u6574\u6570\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-267266\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72473-2.png\" alt=\"\" width=\"1403\" height=\"763\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72473-2.png 1403w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72473-2-300x163.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72473-2-768x418.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72473-2-1024x557.png 1024w\" sizes=\"(max-width: 1403px) 100vw, 1403px\" \/><\/p>\n<p>\u56fe3\uff1a Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\/BN\/Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u7ed3\u6784\u793a\u610f\u56fe\uff0c\u7535\u5b50\u548c\u62d3\u6251\u6027\u8d28\uff08a\uff09 \u4e3b\u89c6\u56fe\uff08b\uff09\u4fef\u89c6\u56fe\uff08c\uff09\u80fd\u5e26\uff08d\uff09\u5bfc\u7535\u8fb9\u7f18\u6001\uff08e\uff09\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\uff08f\uff09\u8d1d\u91cc\u66f2\u7387<\/p>\n<p>&nbsp;<\/p>\n<p>\u5b9e\u9a8c\u4e0a\uff0c\u7ecf\u5e38\u901a\u8fc7\u5806\u53e0\u9648\u6570\u4e3a1\u7684\u4e8c\u7ef4\u5355\u5c42\u6750\u6599\u6765\u5b9e\u73b0\u66f4\u9ad8\u7684\u9648\u6570\uff0c\u5bf9\u4e8e\u672c\u8eab\u5177\u6709\u9ad8\u9648\u6570C=3\u7684\u4e8c\u7ef4\u5355\u5c42\u6750\u6599\uff0c\u5806\u53e0\u540e\u540c\u6837\u662f\u5426\u80fd\u5b9e\u73b0\u66f4\u9ad8\u9648\u6570\uff0c\u5b9e\u9a8c\u4e0a\u76ee\u524d\u8f83\u5c11\u5b9e\u73b0\u3002\u57fa\u4e8e\u7b2c\u4e00\u6027\u539f\u7406\u8ba1\u7b97\uff0c\u672c\u7814\u7a76\u6784\u9020\u4e86Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\/BN\/Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u5f02\u8d28\u7ed3\u8fdb\u4e00\u6b65\u63a2\u7d22\u62d3\u6251\u6027\u8d28\u3002\u7eaf\u53cc\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u7684\u57fa\u6001\u4e3a\u53cd\u94c1\u78c1\u6001\uff0c\u5e76\u4e14\u94c1\u78c1\u6001\u4e0b\u80fd\u5e26\u7684\u5e26\u9699\u975e\u5e38\u5c0f\uff0c\u4e3a\u4e86\u8fdb\u4e00\u6b65\u6269\u5927\u4f53\u80fd\u9699\uff0c\u4f46\u62d3\u6251\u5bfc\u7535\u8fb9\u7f18\u6001\u4ecd\u7136\u5b58\u5728\uff0c\u6211\u4eec\u5728\u4e24\u4e2a\u5355\u5c42Mn<sub>2<\/sub>Bi<sub>2<\/sub>O<sub>6<\/sub>\u4e4b\u95f4\u52a0\u5165BN\u7edd\u7f18\u5c42\u6765\u6784\u5efa\u5f02\u8d28\u7ed3\u6784\uff0c\u8be5\u4f53\u7cfb\u57fa\u6001\u4e3a\u94c1\u78c1\u6001\uff0c\u5e76\u5b9e\u73b0\u4e86117.4meV\u7684\u80fd\u9699\uff0c\u5927\u4e8e\u5ba4\u6e29\u80fd\u6807\u3002\u8fdb\u4e00\u6b65\u7684\u62d3\u6251\u8ba1\u7b97\u8868\u660e\uff0c\u8be5\u4f53\u7cfb\u6709\u516d\u4e2a\u624b\u6027\u5bfc\u7535\u8fb9\u7f18\u6001\uff0c\u4e3a\u5355\u5c42\u6750\u6599\u7684\u4e24\u500d\uff0c\u901a\u8fc7\u8d1d\u91cc\u66f2\u7387\u79ef\u5206\u5f97\u5230\u7684\u9648\u6570\u4e3a C = 6\uff0c\u91cf\u5b50\u53cd\u5e38\u970d\u5c14\u7535\u5bfc\u5728\u8d39\u7c73\u80fd\u7ea7\u9644\u8fd1\u4e5f\u663e\u793a\u51fa\u91cf\u5b50\u5316\u7684\u5bfc\u7535\u5e73\u53f0\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-267267\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72474-2.png\" alt=\"\" width=\"1370\" height=\"784\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72474-2.png 1370w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72474-2-300x172.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72474-2-768x439.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2025\/06\/\u56fe\u72474-2-1024x586.png 1024w\" sizes=\"(max-width: 1370px) 100vw, 1370px\" 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