{"id":2895,"date":"2023-08-10T09:51:36","date_gmt":"2023-08-10T01:51:36","guid":{"rendered":""},"modified":"2023-08-10T09:51:36","modified_gmt":"2023-08-10T01:51:36","slug":"","status":"publish","type":"post","link":"http:\/\/www.idea2003.com\/dongtai\/2895.html","title":{"rendered":"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86"},"content":{"rendered":"

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe\"<\/p>\n

\u7f16\u8005\u6309\uff1a\u672c\u6587\u6765\u81ea\u5fae\u4fe1\u516c\u4f17\u53f7 \u673a\u5668\u4e4b\u5fc3\uff08ID\uff1aalmosthuman2014\uff09\uff0c\u7f16\u8f91\uff1a\u675c\u4f1f\uff0c\u5fae\u65b0\u521b\u60f3\u7ecf\u6388\u6743\u53d1\u5e03\uff0c\u5934\u56fe\u6765\u6e90\u6444\u56fe\u7f51\u3002<\/p>\n

\u6628\u65e5\uff0c\u5317\u4eac\u5927\u5b66\u91cf\u5b50\u6750\u6599\u79d1\u5b66\u4e2d\u5fc3\uff08ICQM\uff09\u90ed\u51ef\u81fb\u3001\u8d3e\u723d\u7b49\u4eba\u63d0\u4ea4\u5230 arXiv \u7684\u8bba\u6587\u8868\u793a\uff0c\u5176\u56e2\u961f\u5c1d\u8bd5\u5408\u6210\u7684 LK-99 \u6837\u54c1\u4e0d\u5177\u6709\u8d85\u5bfc\u6027\u3002\u4f46\u5404\u8def\u7f51\u53cb\u4f3c\u4e4e\u5bf9\u8fd9\u9879\u7814\u7a76\u5e76\u4e0d\u4e70\u8d26\uff0c\u6709\u4eba\u8ba4\u4e3a\u8bba\u6587\u5b8c\u6210\u5ea6\u4e0d\u9ad8\uff0c\u5c31\u6b64\u5ba3\u5224 LK-99 \u7684\u4e0d\u662f\u8d85\u5bfc\u5e76\u4e0d\u79d1\u5b66\u3002<\/p>\n

\u4eca\u65e5\uff0c\u5173\u4e8e\u5ba4\u6e29\u8d85\u5bfc\uff0c\u56fd\u5185\u673a\u6784\u53c8\u5728 arXiv \u4e0a\u63d0\u4ea4\u4e86\u4e24\u7bc7\u8bba\u6587\u3002\u8fd9\u6b21\u4e0b\u573a\u7684\u6709\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240 \/ \u5317\u4eac\u51dd\u805a\u6001\u7269\u7406\u56fd\u5bb6\u7814\u7a76\u4e2d\u5fc3\u3001\u4e2d\u56fd\u4eba\u6c11\u5927\u5b66\u3001\u5b81\u6ce2\u5927\u5b66\u3001\u5317\u4eac\u5e08\u8303\u5927\u5b66\u3001\u66f2\u961c\u5e08\u8303\u5927\u5b66\u7b49\u79d1\u7814\u673a\u6784\u548c\u9662\u6821\u3002<\/p>\n

\u5176\u4e2d\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240 \/ \u5317\u4eac\u51dd\u805a\u6001\u7269\u7406\u56fd\u5bb6\u7814\u7a76\u4e2d\u5fc3\u6240\u5199\u7b2c\u4e00\u7bc7\u8bba\u6587\u7684\u7ed3\u8bba\u662f LK-99 \u7684\u7c7b\u8d85\u5bfc\u884c\u4e3a\u662f\u7531\u63ba\u6742 Cu_2S \u7684\u4e00\u7ea7\u7ed3\u6784\u76f8\u53d8\u5f15\u8d77\u7684\uff1b\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240\u3001\u4eba\u5927\u7b49\u673a\u6784\u5f97\u51fa\u7684\u7ed3\u8bba\u662f Pb_10\u2212xCu_x (PO_4)_6O (x = 1) \u7684\u57fa\u6001\u88ab\u786e\u5b9a\u4e3a\u534a\u5bfc\u4f53\u76f8\u3002<\/p>\n

\u6211\u4eec\u63a5\u4e0b\u6765\u4e00\u4e00\u6765\u770b\u4e24\u7bc7\u8bba\u6587\u7684\u5177\u4f53\u5185\u5bb9\u3002<\/p>\n

\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240 \/ \u5317\u4eac\u51dd\u805a\u6001\u7269\u7406\u56fd\u5bb6\u7814\u7a76\u4e2d\u5fc3\u56e2\u961f<\/h2>\n

\u7b2c\u4e00\u7bc7\u8bba\u6587\u9898\u76ee\u4e3a\u300aFirst order transition in Pb_10-xCu_x (PO_4)_6O (0.9\uff1cx\uff1c1.1) containing Cu_2S\u300b\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe1\"<\/p>\n

\u8bba\u6587\u5730\u5740\uff1ahttps:\/\/arxiv.org\/ftp\/arxiv\/papers\/2308\/2308.04353.pdf<\/p>\n

\u7814\u7a76\u8005\u53d1\u73b0\uff0c\u62a5\u9053\u7684 LK-99 \u542b\u6709\u4e00\u5b9a\u91cf\u7684 Cu_2S \u6742\u8d28\uff0c\u5b83\u5728 400K\uff08\u7ea6 127 \u6444\u6c0f\u5ea6\uff09\u9644\u8fd1\u7ecf\u5386\u4e86\u4ece\u9ad8\u6e29 \u03b2 \u76f8\u5230\u4f4e\u6e29 \u03b3 \u76f8\u7684\u7ed3\u6784\u76f8\u53d8\u3002\u4e3a\u4e86\u63a2\u7a76\u8fd9\u79cd\u7c7b\u8d85\u5bfc\u8f6c\u53d8\u662f LK-99 \u56fa\u6709\u7684\u8fd8\u662f\u7531 Cu_2S \u6742\u8d28\u5f15\u8d77\u7684\uff0c\u7814\u7a76\u8005\u7814\u7a76\u4e86 Cu_2S \u4ee5\u53ca LK-99\u3001Cu_2S \u6df7\u5408\u7269\u7684\u8f93\u8fd0\u548c\u78c1\u6027\u8d28\u3002<\/p>\n

\u7ed3\u679c\u53d1\u73b0\uff0cCu_2S \u7684\u7535\u963b\u7387\u5728 385 K\uff0897 \u6444\u6c0f\u5ea6\uff09\u5de6\u53f3\u4e0b\u964d\u4e86 3 \u5230 4 \u4e2a\u6570\u91cf\u7ea7\uff0c\u63a5\u8fd1\u53c2\u8003\u6587\u732e\u4e2d\u62a5\u9053\u7684\u8f6c\u53d8\u6e29\u5ea6\u548c\u7535\u963b\u884c\u4e3a\u3002\u6b64\u5916\u6d4b\u91cf\u4e86 LK-99 \u548c Cu_2S \u6df7\u5408\u7269\u7684\u7535\u963b\u7387\uff0c\u7ed3\u679c\u663e\u793a\u5728\u540c\u6837\u7684\u6e29\u5ea6\u4e0b\u7535\u963b\u7387\u53d1\u751f\u6025\u5267\u53d8\u5316\uff0c\u4e0e\u62a5\u9053\u7684\u7ed3\u679c\u4e00\u81f4\uff0c\u4f46\u7535\u963b\u7387\u5e76\u4e0d\u4e3a 0\u3002<\/p>\n

\u56e0\u6b64\uff0c\u57fa\u4e8e\u5bf9\u7535\u963b\u7387\u548c\u78c1\u5316\u5f3a\u5ea6\u7684\u6d4b\u91cf\uff0c\u7814\u7a76\u8005\u8ba4\u4e3a LK-99 \u7684\u7c7b\u8d85\u5bfc\u884c\u4e3a\u6700\u6709\u53ef\u80fd\u662f\u7531 Cu_2S \u7684\u4e00\u7ea7\u7ed3\u6784\u76f8\u53d8\u5f15\u8d77\u7684\u3002<\/p>\n

\u4e0b\u56fe 1 (a) \u548c (b) \u663e\u793a\u4e86\u7eaf Cu_2S \u4ee5\u53ca LK-99\u3001Cu_2S \u6df7\u5408\u7269\u7684 XRD \u56fe\u8c31\u3002Cu_2S \u76f8\u7684 XRD \u56fe\u8c31\u5728\u5177\u6709\u7a7a\u95f4\u7fa4 P2_1\/c \u7684\u5355\u659c\u6676\u578b\u7ed3\u6784\u57fa\u7840\u4e0a\u5f97\u5230\u4e86\u5f88\u597d\u7d22\u5f15\u3002LK-99 \u4e0e\u6570\u636e\u5e93\u7d22\u5f15\u76f8\u5339\u914d\uff0c\u5176\u4e2d\u542b\u6709 Cu_2S \u6742\u8d28\u76f8\u3002\u5e76\u4e14\uff0c\u53cd\u6620 Cu_2S \u542b\u91cf\u7684\u5f3a\u5ea6\u6bd4\u5728\u6837\u54c1 1\uff08\u5373 S1\uff09\u4e2d\u7ea6\u4e3a 5%\uff0c\u5728\u6837\u54c1 2\uff08S2\uff09\u4e2d\u7ea6\u4e3a 70%\u3002<\/p>\n

\u56fe 1 (c) \u663e\u793a\u4e86\u7eaf Cu_2S \u4e2d Cu_2S \u4ee5\u53ca S1\/S2 \u5206\u522b\u5728 45\u00b0 \u4e0e 51\u00b0 \u4e4b\u95f4\u7684\u4e3b\u5cf0\u3002\u7814\u7a76\u8005\u6ce8\u610f\u5230\u6df7\u5408\u7269\u4e2d Cu_2S \u7684\u5cf0\u4f4d\u7f6e\u4e0e\u7eaf Cu_2S \u76f8\u6bd4\u7565\u6709\u4f4d\u79fb\uff0c\u8fd9\u53ef\u80fd\u662f Cu_2S \u4e2d S \u542b\u91cf\u7684\u5dee\u5f02\u5bfc\u81f4\u7684\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe2\"<\/p>\n

\u4e0b\u56fe 2 \u663e\u793a\u4e86 Cu_2S \u5728 2 K-400 K \u6e29\u5ea6\u8303\u56f4\u5185\u7684\u7535\u963b\u7387\uff0c\u5206\u522b\u7ed8\u5236\u5728\u7ebf\u6027\u523b\u5ea6\uff08\u56fe 2\uff08a\uff09\uff09\u548c\u5bf9\u6570\u523b\u5ea6\uff08\u56fe 2\uff08b\uff09\uff09\u4e0a\u3002<\/p>\n

\u53ef\u4ee5\u770b\u5230\uff0c\u5728 385 K \u5de6\u53f3 Cu_2S \u7684\u7535\u963b\u7387\u663e\u8457\u964d\u4f4e\uff0c\u4ece 385.6 K \u65f6\u7684 13.7 Ohm cm \u964d\u4f4e\u5230 381.5 K \u65f6\u7684 0.006 Ohm cm\uff0c\u4e0b\u964d\u4e86 3~4 \u4e2a\u6570\u91cf\u7ea7\u3002\u8fd9\u79cd\u7535\u963b\u7387\u4e0b\u964d\u4e0e Lee \u7b49\u4eba\u62a5\u9053\u7684 LK-99 \u4e2d\u7684\u7535\u963b\u4e0b\u964d\u7c7b\u4f3c\uff0c\u540e\u8005\u4e0b\u964d\u65f6\u7684\u6e29\u5ea6\u7ea6\u4e3a 378K\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe3\"<\/p>\n

\u4e0b\u56fe 3 (a) \u548c (b) \u663e\u793a\u6837\u54c1 2\uff08S2\uff09\u5728 370 K \u9644\u8fd1\u7535\u963b\u7387\u7684\u6025\u5267\u4e0b\u964d\uff0c\u5e76\u4f34\u6709\u660e\u663e\u7684\u70ed\u6ede\u540e\u73b0\u8c61\u3002\u968f\u7740\u6e29\u5ea6\u964d\u4f4e\uff0c\u7535\u963b\u7387\u5728\u8f83\u5bbd\u7684\u9ad8\u6e29\u8303\u56f4\u5185\u8868\u73b0\u51fa\u91d1\u5c5e\u884c\u4e3a (d\u03c1\/dT > 0)\u3002\u5728 100 K \u4e0b\uff0c\u7535\u963b\u7387\u968f\u7740\u6e29\u5ea6\u7684\u964d\u4f4e\u800c\u589e\u52a0\uff0c\u8868\u73b0\u51fa\u7c7b\u4f3c\u534a\u5bfc\u4f53\u7684\u884c\u4e3a\u3002\u8fd9\u91cc\u7684\u7535\u963b\u7387\u548c\u8f6c\u53d8\u6e29\u5ea6\u7684\u6025\u5267\u4e0b\u964d\u4e0e Lee \u7b49\u4eba\u89c2\u5bdf\u5230\u7684\u7c7b\u4f3c\u3002<\/p>\n

\u4e0b\u56fe 3 (c) \u548c (d) \u663e\u793a\u4e86\u6837\u54c1 1\uff08S1\uff09 \u7535\u963b\u7387\u7684\u6e29\u5ea6\u4f9d\u8d56\u6027\u3002\u7814\u7a76\u8005\u89c2\u5bdf\u5230\u7535\u963b\u7387\u5728 370 K \u5de6\u53f3\u53d1\u751f\u8df3\u8dc3\uff0c\u540c\u6837\u4e5f\u5b58\u5728\u70ed\u6ede\u540e\u884c\u4e3a\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe4\"<\/p>\n

\u4e0b\u56fe 4 (a) \u663e\u793a\u4e86\u6837\u54c1 2\uff08S2\uff09\u5728 2 K – 400 K \u6e29\u5ea6\u8303\u56f4\u5185\u30011 T \u78c1\u573a\u4e2d\u7684\u78c1\u5316\u7387\u3002\u78c1\u5316\u7387\u8868\u73b0\u51fa\u4e86\u6297\u78c1\u6027\uff0c\u5e76\u5728 375 K \u5904\u53d1\u751f\u76f8\u53d8\u3002\u5728\u78c1\u5316\u7387\u6570\u636e\u4e2d\u518d\u6b21\u89c2\u5bdf\u5230\u4e86\u8d85\u8fc7 10 K \u7684\u660e\u663e\u70ed\u6ede\u540e\u73b0\u8c61\uff0c\u8868\u660e\u5b58\u5728\u4e00\u7ea7\u76f8\u53d8\u3002\u6b64\u5916\uff0c\u8f6c\u53d8\u6e29\u5ea6\u8303\u56f4\u4e0e Cu_2S \u7684\u7ed3\u6784\u76f8\u53d8\u6e29\u5ea6\u5bc6\u5207\u76f8\u5173\u3002<\/p>\n

\u4e0b\u56fe 4 (b) \u663e\u793a\u4e86\u78c1\u5316\u5f3a\u5ea6\u4e0e\u78c1\u573a\u7684\u5173\u7cfb\uff0c\u5728 2 K – 400 K \u7684\u4e0d\u540c\u6e29\u5ea6\u4e0b\uff0c\u78c1\u5316\u5f3a\u5ea6\u8303\u56f4\u4e3a -7 T \u5230 7 T\u3002\u8fd9\u91cc\u8868\u73b0\u51fa\u5178\u578b\u7684\u6297\u78c1\u884c\u4e3a\uff0c\u4e0e\u8d85\u5bfc\u4f53\u7684\u884c\u4e3a\u6ca1\u6709\u76f8\u4f3c\u4e4b\u5904\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe5\"<\/p>\n

\u5bf9\u4e8e\u8fd9\u9879\u7814\u7a76\u548c\u76f8\u5e94\u7ed3\u8bba\uff0c\u534e\u5de5\u5927\u4f6c\u300c\u6d17\u829d\u6eaa\u300d\u7ed9\u4e88\u4e86\u975e\u5e38\u6b63\u5411\u7684\u8bc4\u4ef7\uff0c\u8ba4\u4e3a\u662f\u76ee\u524d\u6700\u4e13\u4e1a\u3001\u6700\u6613\u8ba4\u53ef\u7684\u89e3\u91ca\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe6\"<\/p>\n

\u5b8c\u6574\u77e5\u4e4e\u56de\u7b54\u89c1\uff1ahttps:\/\/www.zhihu.com\/question\/616368545<\/p>\n

\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240\u3001\u4eba\u5927\u3001\u5b81\u6ce2\u5927\u5b66\u7b49\u8054\u5408\u56e2\u961f<\/h2>\n

\u7b2c\u4e8c\u7bc7\u8bba\u6587\u9898\u76ee\u4e3a\u300aStructural, electronic, magnetic properties of Cu-doped lead-apatite Pb_10\u2212xCu_x (PO_4)_6O\u300b\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe7\"<\/p>\n

\u8bba\u6587\u5730\u5740\uff1ahttps:\/\/arxiv.org\/pdf\/2308.04344.pdf<\/p>\n

\u6700\u8fd1\u6709\u5173 Cu \u63ba\u6742 PbPO \u6df7\u5408\u7269\u8d85\u5bfc\u6027\u7684\u62a5\u9053\u6fc0\u53d1\u4e86\u5bf9\u5176\u7269\u7406\u6027\u8d28\u7684\u5e7f\u6cdb\u7814\u7a76\u3002\u672c\u6587\u4e2d\uff0c\u7814\u7a76\u8005\u63a2\u7a76\u4e86\u8be5\u6df7\u5408\u7269\u7684\u8be6\u7ec6\u539f\u5b50\u548c\u7535\u5b50\u7ed3\u6784\uff0c\u8fd9\u662f\u89e3\u91ca\u5176\u7269\u7406\u6027\u8d28\uff08\u5305\u62ec\u53ef\u80fd\u7684\u8d85\u5bfc\u6027\uff09\u7684\u5fc5\u8981\u4fe1\u606f\u3002<\/p>\n

\u901a\u8fc7\u7b2c\u4e00\u6027\u539f\u7406\u7684\u7535\u5b50\u7ed3\u6784\u8ba1\u7b97\uff0c\u7814\u7a76\u8005\u53d1\u73b0 4f \u4f4d\u70b9\u7684 Pb\uff08\u800c\u975e 6h \u4f4d\u70b9\u7684 Pb\uff09\u90e8\u5206\u88ab Cu \u539f\u5b50\u53d6\u4ee3\uff0c\u8fd9\u5bf9\u63a7\u5236\u8d39\u7c73\u80fd\u7ea7\u7684\u7535\u5b50\u6001\u8d77\u5230\u4e86\u81f3\u5173\u91cd\u8981\u7684\u4f5c\u7528\u3002<\/p>\n

\u4ece\u7ed3\u679c\u6765\u770b\uff0cCu \u539f\u5b50\u7684 3d \u7535\u5b50\u8f68\u9053\u51fa\u73b0\u5728\u8d39\u7c73\u80fd\u9644\u8fd1\u5e76\u8868\u73b0\u51fa\u5f3a\u70c8\u81ea\u65cb\u6781\u5316\uff0c\u4ece\u800c\u5728\u63ba\u6742\u7684 Cu \u539f\u5b50\u5468\u56f4\u4ea7\u751f\u5c40\u57df\u77e9\u3002\u56e0\u6b64\uff0c\u4ed6\u4eec\u8ba4\u4e3a Pb_10\u2212xCu_x (PO_4)_6O (x = 1) \u7684\u57fa\u6001\u88ab\u786e\u5b9a\u4e3a\u534a\u5bfc\u4f53\u76f8\uff0c\u4e0e\u5b9e\u9a8c\u6d4b\u91cf\u7ed3\u679c\u975e\u5e38\u543b\u5408\u3002<\/p>\n

\u6df7\u5408\u7269 Pb_10 (PO_4)_6O \u5177\u6709\u78f7\u7070\u77f3\u578b\u7ed3\u6784\uff0c\u5b83\u5728\u7a7a\u95f4\u7fa4 P6_3\/m\uff08No.176\uff09\u4e2d\u7ed3\u6676\uff0c\u5176\u4e2d\u6676\u4f53\u5e38\u6570 a = 9.8650 \u00c5\u3001c = 7.4306 \u00c5\u3002\u8be6\u7ec6\u914d\u7f6e\u5982\u4e0b\u56fe 1 \u6240\u793a\u3002<\/p>\n

\u4e0d\u7b49\u4ef7\u7684 Wyckoff \u4f4d\u70b9\u5f62\u6210\u4e86\u4e24\u79cd Pb \u539f\u5b50\uff0c\u5206\u522b\u79f0\u4e3a Pb (1) \u548c Pb (2)\uff0c\u5b83\u4eec\u4f4d\u4e8e PO_4 \u56db\u9762\u4f53\u4e4b\u95f4\u7684\u95f4\u9699\u7a7a\u95f4\u3002\u6211\u4eec\u53ef\u4ee5\u5c06 Pb (1) \u539f\u5b50\u548c PO_4 \u56db\u9762\u4f53\u89c6\u4e3a ab \u5e73\u9762\u4e0a\u7684\u4e00\u5c42\uff0c\u8fd9\u4e9b\u5c42\u6cbf c \u8f74\u65b9\u5411\u5806\u53e0\uff0c\u800c Pb (2) \u539f\u5b50\u5939\u5728\u4e24\u5c42\u4e4b\u95f4\u3002Pb (1) \u4ee5 5 \u914d\u4f4d\u51e0\u4f55\u7ed3\u6784\u4e0e\u4e94\u4e2a O \u539f\u5b50\u952e\u5408\u3002\u8fd9\u4e9b Pb-O \u7684\u952e\u8ddd\u4e3a 2.44 – 2.63 \u00c5\u3002Pb (2) \u4ee5 9 \u914d\u4f4d\u51e0\u4f55\u7ed3\u6784\u4e0e 9 \u4e2a O \u539f\u5b50\u952e\u5408\uff0c\u8fd9\u4e9b Pb-O \u7684\u952e\u8ddd\u4e3a 2.56 – 2.94 \u00c5\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe8\"<\/p>\n

\u4e3a\u4e86\u8ba1\u7b97\u65b9\u4fbf\uff0c\u7814\u7a76\u8005\u5728 Pb_10\u2212xCu_x (PO_4)_6O \u4e2d\u91c7\u7528 x = 1\uff0c\u6765\u6a21\u62df\u5b9e\u9a8c\u5408\u6210\u7684 Pb_10\u2212xCu_x (PO_4)_6O (0.9 \u2264 x \u2264 1.1) \u6750\u6599\u7684\u7269\u7406\u6027\u8d28\u3002Pb \u539f\u5b50\u6709\u4e24\u79cd\uff0c\u5373 6h \u4f4d\u70b9\u7684 Pb (1) \u548c 4f \u4f4d\u70b9\u7684 Pb (2)\u3002\u81ea\u7136\u7684\u95ee\u9898\u662f Pb (1) \u6216 Pb (2) \u662f\u5426\u88ab Cu \u539f\u5b50\u53d6\u4ee3\u3002<\/p>\n

\u5229\u7528\u6d4b\u91cf\u548c\u4f18\u5316\u7684\u6676\u4f53\u53c2\u6570\uff0c\u4ed6\u4eec\u5bf9 Cu \u63ba\u6742\u94c5\u78f7\u7070\u77f3\u7684 Pb_9Cu (PO_4)_6O \u8fdb\u884c\u4e86\u80fd\u91cf\u8ba1\u7b97\u3002\u8ba1\u7b97\u51fa\u7684\u80fd\u91cf\u5982\u4e0b\u8868 1 \u6240\u793a\uff0c\u5176\u4e2d O^4e\uff08a\uff09\u548c O^4e\uff08b\uff09\u5206\u522b\u4ee3\u8868 O \u539f\u5b50\u5728 4e \u4f4d\u70b9\u7684\u4e0d\u540c\u4f4d\u7f6e\u3002<\/p>\n

\u5f53\u4f7f\u7528 Cu \u539f\u5b50\u53d6\u4ee3 6h \u4f4d\u70b9\u7684 Pb (1) \u800c\u4e0d\u662f 4f \u4f4d\u70b9\u7684 Pb (2) \u65f6\uff0cPb_9Cu (PO_4)_6O \u5177\u6709\u8f83\u4f4e\u7684\u80fd\u91cf\u3002\u6362\u8a00\u4e4b\uff0c\u63ba\u6742\u7684 Cu \u539f\u5b50\u5e94\u8be5\u4f4d\u4e8e Cu \u63ba\u6742\u94c5\u78f7\u7070\u77f3\u4e2d\u7684 6h \u4f4d\u70b9\u3002\u7814\u7a76\u8005\u7684\u7ed3\u679c\u4e0e Lee \u7b49\u4eba\u548c Griffin \u7684\u7ed3\u679c\u660e\u663e\u4e0d\u540c\u3002\u53d6\u4ee3 Pb (1) \u548c P b (2) \u539f\u5b50\u7684 Cu \u63ba\u6742\u94c5\u78f7\u7070\u77f3\u88ab\u5206\u522b\u547d\u540d\u4e3a\u4e86 Cu^6hPbPO \u548c Cu^4fPbPO\u3002<\/p>\n

\u4ece\u8868\u4e2d\u53ef\u4ee5\u770b\u51fa\uff0cO^4e (a) \u6784\u578b\u5728\u80fd\u91cf\u4e0a\u66f4\u6709\u5229\uff0c\u8fd9\u4e0e\u8be5 O \u539f\u5b50\u548c\u63ba\u6742 Cu \u539f\u5b50\u4e4b\u95f4\u7684\u952e\u5408\u6709\u5173\u3002<\/p>\n

\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe9\"<\/p>\n

\u5176\u4e2d\uff0cCu^6hPbPO \u7684\u7ed3\u6784\u5982\u4e0b\u56fe 2 (a) \u6240\u793a\u3002Wyckoff \u4f4d\u70b9 4e \u88ab 1\/4 O \u539f\u5b50\u5360\u636e\uff0c\u4e0e\u4ee5\u4e0b\u56db\u4e2a\u5750\u6807\u76f8\u5173\uff1a(0.0 0.0 0.1342)\u3001(0.0 0.0 0.3658)\u3001(0.0 0.0 0.6342) \u548c (0.0 0.0 0.8658)\uff0c\u5982\u56fe 2 (b) \u6240\u793a\u3002\u7531\u4e8e Cu \u539f\u5b50\u7684\u53d6\u4ee3\uff0c\u56db\u4e2a 4e \u4f4d\u70b9\u53d8\u5f97\u4e0d\u7b49\u4ef7\u3002\u8fd9\u91cc\u6709\u5fc5\u8981\u7814\u7a76 O^4e \u4f4d\u7f6e\u5bf9 Cu \u63ba\u6742 PbPO \u6df7\u5408\u7269\u7535\u5b50\u6027\u80fd\u7684\u5f71\u54cd\u3002<\/p>\n

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\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe10\"<\/p>\n

\u57fa\u4e8e\u80fd\u91cf\u8ba1\u7b97\uff0c\u7814\u7a76\u8005\u786e\u5b9a\u5360\u4f4d O^4e (a) \u7684 Cu^6hPbPO \u662f Pb_10\u2212xCu_x (PO_4)_6O (x = 1) \u6700\u53ef\u80fd\u7684\u7ed3\u6784\u3002\u603b\u6001\u5bc6\u5ea6\u5982\u4e0b\u56fe 3\uff08a\uff09\u6240\u793a\uff0c\u8868\u660e\u5360\u4f4d O^4e\uff08a\uff09\u7684 Cu^6hPbPO \u662f\u534a\u5bfc\u4f53\uff0c\u80fd\u9699\u7ea6\u4e3a 0.5 eV\u3002<\/p>\n

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\"\u63a5\u8fd1\u771f\u76f8\uff1fLK-99\u7c7b\u8d85\u5bfc\u6700\u53ef\u80fd\u7531Cu_2S\u7ed3\u6784\u76f8\u53d8\u5bfc\u81f4\uff0c\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u6240\u8bba\u6587\u4e5f\u6765\u4e86\u63d2\u56fe11\"<\/p>\n

\u4e3a\u4e86\u8fdb\u4e00\u6b65\u786e\u8ba4\u5360\u4f4d O^4e (a) \u7684 Cu^6hPbPO \u7684\u534a\u5bfc\u4f53\u57fa\u6001\uff0c\u7814\u7a76\u8005\u91c7\u7528 GGA+U \u65b9\u6cd5\u6765\u68c0\u6d4b\u5176\u7535\u5b50\u7ed3\u6784\uff0c\u5176\u4e2d\u91c7\u7528\u7684\u54c8\u4f2f\u5fb7 U \u503c\u4e3a 4.0 eV\uff0c\u8fd9\u662f\u4e4b\u524d\u7814\u7a76\u4e2d\u63d0\u51fa\u7684\u7ecf\u9a8c\u503c\u3002\u603b\u6001\u5bc6\u5ea6\u5982\u4e0b\u56fe 4 \u6240\u793a\uff0c\u5176\u4e2d\u80fd\u9699\u7ea6\u4e3a 0.9 eV\uff0c\u5927\u4e8e PBE \u8ba1\u7b97\u5f97\u51fa\u7684 0.5 eV \u503c\u3002<\/p>\n

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\u4e3a\u4e86\u5c55\u793a\u81ea\u65cb\u6781\u5316\u7684 Cu 3d \u6001\u4ee5\u53ca Cu 3d\u3001O 2p \u8f68\u9053\u7684\u6742\u5316\uff0c\u603b\u6001\u5bc6\u5ea6\u88ab\u6295\u5f71\u5230\u539f\u5b50\u8f68\u9053\u3002\u4e0b\u56fe 5 \u663e\u793a\u4e86 Cu 3d \u548c O 2p \u8f68\u9053\u4e0a\u7684\u6295\u5f71\u6001\u5bc6\u5ea6\uff0c\u5176\u4e2d O 2p \u8f68\u9053\u7684\u6001\u5bc6\u5ea6\u8868\u660e O 2p \u548c Cu 3d \u8f68\u9053\u4e4b\u95f4\u5b58\u5728\u5f3a\u6742\u5316\u3002\u53e6\u5916\uff0cCu 3d \u8f68\u9053\u5177\u6709\u660e\u663e\u7684\u81ea\u65cb\u6781\u5316\uff0c\u8fd9\u4e0e Cu \u539f\u5b50\u5468\u56f4 1.0 \u00b5B \u7684\u5c40\u57df\u77e9\u6709\u5173\u3002<\/p>\n

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\u5728 1 \u00d7 1 \u00d7 2 \u8d85\u6676\u80de\u4e2d\uff0c\u4e24\u4e2a Cu \u539f\u5b50\u4e0e c \u8f74\u6210\u4e00\u76f4\u7ebf\uff0c\u5b83\u4eec\u7684\u78c1\u76f8\u4e92\u4f5c\u7528\u6cbf c \u65b9\u5411\u78c1\u8026\u5408\u3002\u7c7b\u4f3c\u5730\uff0c2\u00d71\u00d71 \u8d85\u6676\u80de\u4e2d\u7684\u76f8\u4e92\u4f5c\u7528\u5bf9\u5e94 a \u8f74\u65b9\u5411\uff08\u6216 b \u8f74\uff09\u7684\u78c1\u8026\u5408\u3002\u5728\u7814\u7a76\u8005\u7684\u8ba1\u7b97\u4e2d\uff0c\u6cbf c \u8f74\u65b9\u5411\u5b58\u5728\u5f31\u94c1\u78c1\u8026\u5408\uff0c\u80fd\u91cf\u5c0f\u4e8e 0.1 meV\u3002\u76f8\u8f83\u4e4b\u4e0b\uff0c\u5728 ab \u5e73\u9762\u4e0a\uff0cCu \u539f\u5b50\u4e24\u4e2a\u77e9\u4e4b\u95f4\u7684\u8026\u5408\u662f\u53cd\u94c1\u78c1\u7684\uff0c\u80fd\u91cf\u5c0f\u4e8e 1.0 meV\u3002\u57fa\u4e8e\u6b64\uff0cCu \u63ba\u6742\u94c5\u78f7\u7070\u77f3\u5728\u57fa\u6001\u4e0b\u7684\u78c1\u6027\u662f\u53cd\u94c1\u78c1\u6027\u7684\u3002<\/p>\n

\u968f\u7740\u4e2d\u56fd\u79d1\u5b66\u9662\u7269\u7406\u7814\u7a76\u6240\u7b49\u79d1\u7814\u673a\u6784\u4e24\u7bc7\u8bba\u6587\u7684\u53d1\u5e03\uff0c\u8fd9\u6ce2\u5ba4\u6e29\u8d85\u5bfc\u4e5f\u8bb8\u5df2\u7ecf\u8fce\u6765\u4e86\u300c\u7ec8\u6781\u7b54\u6848\u300d\u3002<\/p>\n

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