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Ó±Ó±µÄÀÏ»¢: ½ð±Ò+45, ¡ï¡ï¡ï¡ï¡ï×î¼Ñ´ð°¸ 2023-12-20 08:22:35
Ñõ»¯ïØ£¨Ga2O3£©µÄGGA+U¼ÆËãÖеÄUֵͨ³£ÐèҪͨ¹ýһϵÁеIJâÊÔºÍÓÅ»¯À´È·¶¨£¬ÒòΪÕâ¸öֵȡ¾öÓÚ¼ÆËã·½·¨¡¢¼ÆËãÈí¼þºÍ¾ßÌåÑо¿ÏµÍ³µÈ¶à¸öÒòËØ¡£GGA+U·½·¨Ö÷ÒªÓÃÓÚÐÞÕýÃܶȷºº¯ÀíÂÛ£¨GGA£¬Generalized Gradient Approximation£©¶ÔÓÚ¹ý¶É½ðÊôÑõ»¯ÎïµÈϵͳµÄµç×ӽṹµÄ²»×ãÖ®´¦¡£

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Example 1: For the calculations of formation energies, electronic structures and optical properties, the GGA+U method was adopted. After series tests, the Ud value for Ga-3d and Up value for O-2p were set at 7.0 eV and 8.5 eV, respectively. Under this correction, the reasonable results can be obtained. {https://www.nature.com/articles/srep40160}

Example 2: In order to obtain the accurate bandgap of ¦Â-Ga2O3, the GGA + U method is adopted and the parameters of Ud,Ga and Up,O are set to be 14.0 eV and 8.35 eV, respectively. The energy cutoff of the plane-wave basis is set to be 450 eV for the calculation of electronic structures and 600 eV for the calculation of optical properties.  {https://iopscience.iop.org/article/10.1088/1674-1056/28/1/016301}
2Â¥2023-12-20 04:16:17
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The best way to avoid U is to adopt GGA+GW or GGA+DMFT approaches.
3Â¥2023-12-20 04:18:22
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2Â¥: Originally posted by wangyikeco at 2023-12-20 04:16:17
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4Â¥: Originally posted by Ó±Ó±µÄÀÏ»¢ at 2023-12-26 08:47:24
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2¡£Ïà¸ÉÊÆÄܽüËÆcoherent potential approximation£¬ KKR-CPA
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4Â¥: Originally posted by Ó±Ó±µÄÀÏ»¢ at 2023-12-26 08:47:24
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2¡£Ïà¸ÉÊÆÄܽüËÆcoherent potential approximation£¬ KKR-CPA {https://iopscience.iop.org/artic ... 84/19/36/365232/pdf}
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