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srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724712-4.png 377w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724712-4-300x77.png 300w\" sizes=\"(max-width: 377px) 100vw, 377px\" \/><\/p>\n<p>\u4ee5\u4e0a\u5373\u4e3aKohn-Sham\u65b9\u7a0b\u3002<\/p>\n<p>Kohn-Sham\u65b9\u7a0b\u7ed9\u4ea4\u6362\u5173\u8054\u6cdb\u51fd\u4ee5\u5916\u7684\u5404\u9879\u90fd\u8d4b\u4e88\u4e86\u660e\u786e\u7684\u8868\u8fbe\u5f62\u5f0f\uff0c\u5e76\u628a\u590d\u6742\u4f5c\u7528\u9879\u4e5f\u5f52\u5e76\u5728\u6b64\u9879\u4e2d\u3002\u81f3\u6b64\uff0c\u8ba1\u7b97\u96be\u5ea6\u5f97\u5230\u5927\u5927\u7b80\u5316\uff0c\u6240\u6709\u7684\u5de5\u4f5c\u90fd\u5f00\u59cb\u56f4\u7ed5\u7740\u5982\u4f55\u63cf\u8ff0\u4ea4\u6362\u5173\u8054\u6cdb\u51fd\u5c55\u5f00\uff0c\u540c\u65f6\uff0c\u4ea4\u6362\u5173\u8054\u52bf\u7684\u8fd1\u4f3c\u5f62\u5f0f\u4e5f\u76f4\u63a5\u51b3\u5b9a\u4e86\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u7cbe\u5ea6\u3002<\/p>\n<p><strong><b>\u5c40\u57df\u5bc6\u5ea6\u8fd1\u4f3c\uff08Local Density Approximation\uff0c<\/b><\/strong><strong><b>LDA<\/b><\/strong><strong><b>\uff09<\/b><\/strong>\u65b9\u6cd5\u4e5f\u662f\u7531Kohn\u548c\u6c88\u5415\u4e5d\u57281965 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sizes=\"(max-width: 342px) 100vw, 342px\" \/><\/p>\n<p>\u76f8\u5e94\u7684\u4ea4\u6362\u5173\u8054\u52bf\u53ef\u8868\u793a\u4e3a\uff1a<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157323 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724714-2.png\" alt=\"\" width=\"456\" height=\"86\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724714-2.png 456w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724714-2-300x57.png 300w\" sizes=\"(max-width: 456px) 100vw, 456px\" \/><\/p>\n<p>\u4f8b\u5982\uff0cAsad Mahmood\u7b49\u4eba\u4f7f\u7528VASP\u6bd4\u8f83\u4e86LDA-PBE\u548cGGA-PAW\u8ba1\u7b97\u7684\u5e73\u8861\u7ed3\u6784\u53c2\u6570\uff0c\u7814\u7a76\u4e86Ga\u63ba\u6742\u5bf9\u7535\u5b50\u8f68\u9053\u6742\u5316\uff0c\u4ee5\u53ca\u5149\u5b66\u6027\u8d28\u548c\u6676\u4f53\u51e0\u4f55\u5f62\u72b6\u7684\u5f71\u54cd\uff0c\u4ece\u56fe3\uff08c\uff09\u53ef\u4ee5\u770b\u51faGa-2s\u548cGa-2p\u8f68\u9053\u5bf9\u5bfc\u5e26\u6709\u663e\u7740\u8d21\u732e\uff0c\u8f83\u4f4e\u7684VB\u4e5f\u7531Ga-2p\u8d21\u732e\uff0cCB\u5e95\u90e8\u7684\u6742\u8d28\u5e26\u63d0\u793a\u4e86\u989d\u5916\u7684\u80fd\u5792\uff0c\u5728VB\u548cCB\u4e4b\u95f4\u7684\u7535\u5b50\u8dc3\u8fc1\u987b\u8d8a\u8fc7\u8be5\u80fd\u5792<sup>[5]<\/sup>\u3002<\/p>\n<p>\u56fe3 \u8ba1\u7b97\u7ed3\u679c<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157324 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716.png\" alt=\"\" width=\"650\" height=\"522\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716.png 650w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716-300x241.png 300w\" sizes=\"(max-width: 650px) 100vw, 650px\" \/><\/p>\n<p>\uff08a\uff09\u4f18\u5316\u76843x3x3\u00a0Ga\u63ba\u6742ZnO\u8d85\u6676\u80de\uff0c\uff08b\uff09\u80fd\u5e26\u7ed3\u6784\uff0c\uff08c\uff09\u6001\u5bc6\u5ea6DOS<\/p>\n<p>\u4e3a\u4e86\u66f4\u52a0\u7cbe\u786e\u5730\u8ba1\u7b97\u5b9e\u9645\u7269\u8d28\u4f53\u7cfb\uff0c1986\u5e74\uff0cBecke\u3001Perdew\u548cWang\u7b49\u4eba\u63d0\u51fa\u4e86<strong><b>\u5e7f\u4e49\u68af\u5ea6\u8fd1\u4f3c\uff08Generalized Gradient Approximation\uff0cGGA\uff09<\/b><\/strong>\uff0c\u8fd9\u4e5f\u662f\u76ee\u524d\u5bc6\u5ea6\u6cdb\u51fd\u8ba1\u7b97\u4e2d\u8fd0\u7528\u6700\u4e3a\u5e7f\u6cdb\u7684\u5904\u7406\u65b9\u6cd5\u3002<\/p>\n<p>GGA 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\/><\/p>\n<p>\u5728GGA\u4e2d\uff0c\u4ea4\u6362\u5173\u8054\u52bf\u4e5f\u53ef\u4ee5\u62c6\u89e3\u4e3a\u4ea4\u6362\u80fd\u548c\u5173\u8054\u80fd\u3002\u90a3\u4e48\uff0c\u5982\u4f55\u6784\u5efa\u8fd9\u4e24\u90e8\u5206\u7684\u5408\u7406\u8868\u8fbe\u5f0f\u5462\uff1fBeckc \u7b49\u4eba\u8ba4\u4e3a\u5177\u4f53\u7684\u6cdb\u51fd\u5f62\u5f0f\u539f\u5219\u4e0a\u53ef\u4ee5\u4efb\u610f\u6784\u5efa\uff0c\u5e76\u4e0d\u9700\u8981\u8003\u8651\u5b9e\u9645\u7684\u7269\u7406\u610f\u4e49\uff0c\u6bd4\u5982GGA-PW91\uff1b\u800cPerdew 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Romaka\u7b49\u4eba\u5206\u522b\u5229\u7528WIEN2k\u548cElk v2.3.22\u4e2d\u7684FP-LAPW\uff08\u5168\u7535\u52bf\u7ebf\u6027\u589e\u5f3a\u5e73\u9762\u6ce2\uff09\u8fdb\u884c\u4e86\u76f8\u5173\u7814\u7a76\uff0c\u5176\u4e2d\uff0c\u4ea4\u6362\u5173\u8054\u52bf\u91c7\u7528GGA-PBE\u5f62\u5f0f\uff0c\u56fe4\u30015\u4e3a\u76f8\u5e94\u7684\u6001\u5bc6\u5ea6\u548c\u7535\u8377\u5bc6\u5ea6\u5206\u5e03\u7b49\u8ba1\u7b97\u7ed3\u679c<sup>[6,7]<\/sup>\u3002<\/p>\n<p>\u56fe4 \u672a\u6ce8\u5165\u548c\u6ce8\u5165N\u7684\u81ea\u65cb\u6781\u5316ZnO\u8d85\u7ea7\u7535\u6c60\u7684\u603b\u6001\u5bc6\u5ea6\u548c\u5c40\u57df\u6001\u5bc6\u5ea6<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157329 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716-1.png\" alt=\"\" width=\"650\" height=\"522\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716-1.png 650w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724716-1-300x241.png 300w\" sizes=\"(max-width: 650px) 100vw, 650px\" \/><\/p>\n<p>\u56fe5 \u00a0VCoSb\u9511\u5316\u7269\u4e2d\u7535\u5b50\u5b9a\u4f4d\u51fd\u6570\uff08Y\uff09\u548c\u7535\u8377\u5bc6\u5ea6\uff08r\uff09\u7684\u5206\u5e03<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157327 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724717-1.png\" alt=\"\" width=\"650\" height=\"267\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724717-1.png 650w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724717-1-300x123.png 300w\" sizes=\"(max-width: 650px) 100vw, 650px\" \/>J.Ib\u00e1\u00f1ez, T. Wo\u017aniak\u7b49\u4eba\u6d4b\u8bd5\u4e86\u4e0d\u540c\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u7684\u6709\u6548\u6027\uff0c\u4ee5\u9884\u6d4bHfS<sub>2<\/sub>\u5728\u538b\u529b\u4e0b\u7684\u6676\u683c\u52a8\u529b\u5b66\u6027\u8d28\u3002\u89c2\u5bdf\u88682\u53d1\u73b0GGA-DFT\u6070\u5f53\u5730\u63cf\u8ff0\u4e86\u8003\u8651vdW\u76f8\u4e92\u4f5c\u7528\u65f6HfS<sub>2<\/sub>\u7684\u9ad8\u538b\u6676\u683c\u52a8\u529b\u5b66\uff0c\u800cLDA-DFT\u8ba1\u7b97\u5e7f\u6cdb\u7528\u4e8e\u9884\u6d4b2D\u5316\u5408\u7269\u5728\u73af\u5883\u6761\u4ef6\u4e0b\u7684\u7ed3\u6784\u548c\u632f\u52a8\u7279\u6027\uff0c\u65e0\u6cd5\u518d\u73b0\u538b\u7f29\u6761\u4ef6\u4e0bHfS<sub>2<\/sub>\u7684\u884c\u4e3a\uff0c\u8fd9\u8868\u660e\u4f7f\u7528DFT-LDA\u8ba1\u7b97TMDCs\u7684\u538b\u7f29\u6027\u548cGr\u00fcneisen\u53c2\u6570\u4f1a\u4ea7\u751f\u8f83\u5927\u7684\u8bef\u5dee<sup>[8]<\/sup>\u3002<\/p>\n<p>\u88682 \u00a0\u62c9\u66fc\u9891\u7387\uff08<em><i>\u03c9<\/i><\/em><em><sub><i>i0<\/i><\/sub><\/em>\uff09\u3001\u538b\u529b\u7cfb\u6570\uff08<em><i>a<\/i><\/em><em><sub><i>i0<\/i><\/sub><\/em>\uff09\u548cGr\u00fcneisen\u53c2\u6570\uff08<em><i>\u03b3<\/i><\/em><em><sub><i>i<\/i><\/sub><\/em>\uff09<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157328 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724718.png\" alt=\"\" width=\"482\" height=\"422\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724718.png 482w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724718-300x263.png 300w\" sizes=\"(max-width: 482px) 100vw, 482px\" \/><\/p>\n<p>\u9664\u4e86LDA \u548cGGA\u4e24\u79cd\u7b97\u6cd5\u5916\uff0c\u8fd8\u6709\u4ee5\u6742\u5316\u7684\u65b9\u5f0f\u5c06Hatree-Fock\uff08HF\uff09\u4ea4\u6362\u4f5c\u7528\u5f71\u54cd\u7eb3\u5165\u5230\u4ea4\u6362\u5173\u8054\u9879\u7684<strong><b>\u6742\u5316\u5bc6\u5ea6\u6cdb\u51fd<\/b><\/strong>\uff0c\u6bd4\u5982\uff0c\u57281998\u5e74\u5f88\u53d7\u6b22\u8fce\u7684B3LYP\u7b49\u3002\u8fd9\u4e9b\u7406\u8bba\u5305\u542b\u7684\u4f53\u7cfb\u4fe1\u606f\u8d8a\u6765\u8d8a\u591a\uff0c\u8ba1\u7b97\u7ed3\u679c\u4e5f\u4e0e\u8bd5\u9a8c\u6570\u636e\u8d8a\u6765\u8d8a\u63a5\u8fd1\uff0c\u5c24\u5176\u9002\u7528\u4e8e\u6709\u673a\u5316\u5b66\u9886\u57df\uff0c\u5e76\u5728\u5316\u5b66\u53cd\u5e94\u673a\u7406\u8ba1\u7b97\u65b9\u9762\u83b7\u5f97\u4e86\u5f88\u5927\u7684\u6210\u529f\u3002<\/p>\n<p>\u4f8b\u5982\uff0cT. Garwood\u7b49\u4eba\u4f7f\u7528PBE0\u578b\u6742\u5316\u8ba1\u7b97\u4e86InAs\/GaSb II\u578b\u8d85\u6676\u683c\u7ed3\u6784\uff08\u6a21\u578b\u5982\u56fe6\u6240\u793a\uff09\u7684\u5e26\u9699\u6570\u636e<sup>[9]<\/sup>\uff0c\u4e0e\u8bd5\u9a8c\u503c\u975e\u5e38\u63a5\u8fd1\uff0c\u504f\u5dee\u8303\u56f4\u7ea6\u4e3a3\uff05-11\uff05\u3002<\/p>\n<p>\u56fe6 \u00a0\u4f7f\u7528VESTA\u8ba1\u7b97\u7684\u6742\u5316DFT\u7684Ball-and-stick InAs \/ GaSb SLS\u6a21\u578b<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-157330 size-full aligncenter\" src=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724719.png\" alt=\"\" width=\"377\" height=\"441\" srcset=\"\/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724719.png 377w, \/\/m.iemloyee.com\/wp-content\/uploads\/2018\/10\/\u56fe\u724719-256x300.png 256w\" sizes=\"(max-width: 377px) 100vw, 377px\" \/><\/p>\n<p>\u57fa\u4e8eKohn-Sham\u5355\u7c92\u5b50\u80fd\u8c31\u7684\u7535\u5b50\u80fd\u5e26\u7ed3\u6784\u7406\u8bba\u53ef\u4ee5\u5bf9\u5f88\u591a\u6750\u6599\u8fdb\u884c\u5b9a\u6027\u63cf\u8ff0\uff0c\u4f46\u4ece\u5b9a\u91cf\u89d2\u5ea6\u5374\u4e0d\u5c3d\u4eba\u610f\u3002\u4f8b\u5982\uff0c\u5bf9\u4e8eSi \u3001GaAs\u7b49\u7b80\u5355\u7684\u534a\u5bfc\u4f53\u6750\u6599\uff0c\u5728LDA\/GG\u4e0b\u7684Kohn-Sham DFT\u7ed9\u51fa\u7684\u5e26\u9699\u8fdc\u8fdc\u504f\u5c0f\uff1b\u5bf9\u4e8eGe\u3001InN\u7b49\u5c0f\u5e26\u9699\u534a\u5bfc\u4f53\uff0c\u4eceLDA\/GGA\u5f97\u5230\u7684\u662f\u91d1\u5c5e\u6001\uff0c\u800c\u5b9e\u9a8c\u4e0a\u89c2\u6d4b\u5230\u7684\u5374\u662f\u534a\u5bfc\u4f53\uff0c\u8fd9\u5c31\u662f\u6240\u8c13\u7684LDA\/GGA\u7684\u5e26\u9699\u95ee\u9898\u3002<\/p>\n<p>\u4e3a\u4e86\u514b\u670d\u5e26\u9699\u95ee\u9898\uff0c\u4eba\u4eec\u5728DFT\u7684\u7406\u8bba\u6846\u67b6\u5185\u505a\u4e86\u5927\u91cf\u7684\u52aa\u529b\uff0c\u6bd4\u5982\u628a\u57fa\u4e8e\u5c40\u57df\u6709\u6548\u52bf\u7684Kohn-Sham\u7406\u8bba\u6269\u5c55\u5230\u4e86\u57fa\u4e8e\u975e\u5c40\u57df\u6709\u6548\u52bf\u7684Generalized Kohn-Sham\uff08GKS\uff09\u7406\u8bba\uff0c\u4ee5\u53ca\u5176\u5b83\u6742\u5316\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u8fd8\u6709\u4e00\u79cd\u57fa\u4e8e\u5355\u4f53\u683c\u6797\u51fd\u6570\uff08one-body Green\u2019s function\uff09\u7684\u591a\u4f53\u5fae\u6270\u7406\u8bba\u3002\u8be5\u7406\u8bba\u4e2d\uff0c\u4e0eKohn-Sham DFT\u7684\u4ea4\u6362\u5173\u8054\u52bf\u76f8\u5bf9\u5e94\u7684\u662f\u4ea4\u6362\u5173\u8054\u81ea\u80fd\u7b97\u7b26\u3002\u5bf9\u4e8e\u81ea\u80fd\u7b97\u7b26\uff0c\u4e00\u4e2a\u76f8\u5bf9\u7b80\u5355\u800c\u51c6\u786e\u7684\u8fd1\u4f3c\u5c31\u662fGW\u8fd1\u4f3c\uff08\u5355\u7c92\u5b50\u683c\u6797\u51fd\u6570G\u548c\u5c4f\u853d\u5e93\u4ed1\u4f5c\u7528W\u7684\u4e58\u79ef\uff09\uff0c\u901a\u8fc7\u8ba1\u7b97\u4e00\u5b9a\u8fd1\u4f3c\u4e0b\u7684\u81ea\u80fd\u7b97\u7b26\uff0c\u4fbf\u53ef\u4ee5\u5f97\u5230\u5bf9\u5e94\u4e8ePES(IPS)\u4e2d\u7684\u51c6\u7c92\u5b50\u6fc0\u53d1\u80fd\u91cf\u3002\u8fd9\u4e9b\u65b0\u7684\u53d1\u5c55\u65b9\u5411\u867d\u7136\u6539\u8fdb\u4e86\u5bf9\u6750\u6599\u5e26\u9699\u7684\u63cf\u8ff0\uff0c\u4f46\u8fd1\u4f3c\u6cdb\u51fd\u4ecd\u5b58\u5728\u7740\u5f88\u5927\u7684\u4e3b\u89c2\u6027\uff0c\u9002\u7528\u8303\u56f4\u76f8\u5bf9\u6709\u9650\uff0c\u81f3\u4eca\u8fd8\u672a\u6709\u4e00\u4e2a\u666e\u9002\u7684\u3001\u6709\u5145\u5206\u7406\u8bba\u57fa\u7840\u7684DFT\u65b9\u6cd5\u5b9e\u73b0\u5bf9\u6750\u6599\u7535\u5b50\u80fd\u5e26\u7ed3\u6784\u7684\u51c6\u786e\u63cf\u8ff0<sup>[10,11]<\/sup>\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u8fd8\u6709\u4e00\u4e9b\u5728\u73b0\u6709\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u57fa\u7840\u4e0a\u7684\u6269\u5c55\uff0c\u6bd4\u5982\uff0c\u4ee5KS\u8f68\u9053\u80fd\u91cf\u5dee\u4e3a\u57fa\u7840\u5c55\u5f00\u6fc0\u53d1\u80fd\u7684\u542b\u65f6\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08TDDFT\uff09\uff0c\u7528\u5355\u7c92\u5b50Dirac\u65b9\u7a0b\u4ee3\u66ffSchordinger\u65b9\u7a0b\u7684\u76f8\u5bf9\u8bba\u6027\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff0c\u6269\u5c55\u5230\u5f3a\u5173\u8054\u4f53\u7cfb\u7684LDA+U\uff0c\u4ee5\u53ca\u5904\u7406\u4efb\u610f\u5f3a\u5ea6\u78c1\u573a\u4e0b\u76f8\u4e92\u4f5c\u7528\u7535\u5b50\u4f53\u7cfb\u7684\u6d41\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08CDFT\uff09\u7b49\u3002<\/p>\n<p><strong><b>\u53c2\u8003\u6587\u732e<\/b><\/strong><\/p>\n<p>Xiang-Yuan Cui, Simon P. Ringer\uff0cOn the nexus between atom probe microscopy and density functional theorysimulations\u00a0[J]\u00a0\uff0cMaterials Characterization (2018),\u00a0https:\/\/doi.org\/10.1016\/\u00a0matchar.2018.05.015<\/p>\n<p>B. Obot, D.D. Macdonald, Z.M. Gasem\uff0cDensity functional theory (DFT) as a powerful tool for designing neworganic corrosion inhibitors. Part 1: An overview\u00a0[J]\uff0cCorrosion Science 99 (2015) 1\u201330<\/p>\n<p>Geerlings, F. De Proft, W. Langenaeker, Conceptual density functional theory,Chem. Rev. 103 (2003) 1793\u20131873.<\/p>\n<p>Nagy, Density functional theory and application to atoms and molecules, Rev. 298 (1998) 1\u201379.<\/p>\n<p>Koch, M.C. Holthausen, A Chemist\u2019s Guide to Density Functional Theory,Wiley-VCH, Weinheim, 2000.<\/p>\n<p>Asad Mahmood, Fatih Tezcan, Gulfeza Kardas\uff0cThermal decomposition of sol-gel derived Zn0.8Ga0.2O precursor-gel: Akinetic, thermodynamic, and DFT studies\u00a0[J]\uff0cActa Materialia 146 (2018) 152-159<\/p>\n<p>Parmod Kumar, Hitendra K. Malik, Anima Ghosh, R. Thangavel, K. Asokan\uff0cAn insight to origin of ferromagnetism in ZnO and N implanted ZnOthin films:\u00a0Experimental and DFT approach\u00a0[J]\uff0cJournal of Alloys and Compounds 768 (2018) 323-328<\/p>\n<p>Romaka, V.V. Romaka, N. Melnychenko, Yu. Stadnyk, L. Bohun, A. Horyn\uff0cExperimental and DFT study of the VeCoeSb ternary system[J]\u00a0\uff0cJournal of Alloys and Compounds 739 (2018) 771-779<\/p>\n<p>Ib\u00e1\u00f1ez, T. Wo\u017aniak, F. Dybala, R. Oliva, S. Hern\u00e1ndez\uff0cR. Kudrawiec\uff0cHigh-pressure Raman scattering inbulk HfS2: comparison of density\u00a0functional theory methods in\u00a0layered MS2\u00a0compounds (M = Hf,\u00a0Mo) under compression\u00a0[J]\uff0cScientific reports\u00a0(2018) 8:12757\uff0cDOI:\u00a010.1038\/\u00a0s41598-018-31051-y<\/p>\n<p>Garwood, N.A. Modine, S. Krishna\uff0cElectronic structure modeling of InAs\/GaSb superlattices with hybriddensity functional theory\u00a0[J]\uff0cInfrared Physics &amp; Technology 81 (2017) 27\u201331<\/p>\n<p>Eugene S. Kryachko, Eduardo V. Ludena\uff0cDensity functional theory: Foundations reviewed[J]\uff0cPhysics Reports 544 (2014) 123\u2013239<\/p>\n<p>B. Obot, D.D. Macdonald, Z.M. Gasem\uff0cDensity functional theory (DFT) as a powerful tool for designing neworganic corrosion inhibitors. Part 1: An overview\u00a0[J]\uff0cCorrosion Science 99 (2015) 1\u201330<\/p>\n<p>\u672c\u6587\u7531\u6750\u6599\u4eba\u79d1\u6280\u987e\u95ee\u5f20\u535a\u58eb\u4f9b\u7a3f\uff0c\u7f16\u8f91\u90e8Alisa\u7f16\u8f91\u3002<\/p>\n<p>\u6b22\u8fce\u5927\u5bb6\u5230\u6750\u6599\u4eba\u5ba3\u4f20\u79d1\u6280\u6210\u679c\u5e76\u5bf9\u6587\u732e\u8fdb\u884c\u6df1\u5165\u89e3\u8bfb\uff0c\u6295\u7a3f\u90ae\u7bb1tougao@cailiaoren.com.<\/p>\n<p>\u6295\u7a3f\u4ee5\u53ca\u5185\u5bb9\u5408\u4f5c\u53ef\u52a0\u7f16\u8f91\u5fae\u4fe1\uff1acailiaorenvip.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08Density Functional Theory\uff0cDFT\uff09\u4f5c\u4e3a\u5904\u7406\u591a\u7c92\u5b50\u4f53\u7cfb\u7684\u8fd1\u4f3c\u65b9\u6cd5\u5df2\u7ecf\u5728\u51dd\u805a\u6001\u7269\u7406\u3001\u6750\u6599\u79d1\u5b66\u3001\u91cf\u5b50\u5316\u5b66\u548c\u751f\u547d\u79d1\u5b66\u7b49\u9886\u57df\u53d6\u5f97\u4e86&#8230;<\/p>\n","protected":false},"author":10213,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[4],"tags":[],"class_list":["post-157291","post","type-post","status-publish","format-standard","hentry","category-ganhuo"],"_links":{"self":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/157291"}],"collection":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/users\/10213"}],"replies":[{"embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=157291"}],"version-history":[{"count":6,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/157291\/revisions"}],"predecessor-version":[{"id":157507,"href":"\/\/m.iemloyee.com\/index.php?rest_route=\/wp\/v2\/posts\/157291\/revisions\/157507"}],"wp:attachment":[{"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=157291"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=157291"},{"taxonomy":"post_tag","embeddable":true,"href":"\/\/m.iemloyee.com\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=157291"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}