铁磁性及Hubbard U值对黄铜矿密度泛函理论计算的影响  

Influence of magnetic Setting and U Value Correction on the Functional Theory Calculation of Chalcopyrite

作　　者：李玉琼 简胜 陈建华 LI Yuqiong;JIAN Sheng;CHEN jianhua(School of Resources,Environment and Materials,Guangxi University,Nanning 530004,Guangxi,China;Kunming Metallurgical Research Institute Co Ltd,Kunming 650031,Yunnan,China)

机构地区：[1]广西大学资源环境与材料学院,广西南宁530004 [2]昆明冶金研究院有限公司,云南昆明650031

出　　处：《矿产保护与利用》2023年第1期32-36,共5页Conservation and Utilization of Mineral Resources

基　　金：国家自然科学基金(51974094);云南省基础研究专项-重点项目(202201AS070054);云南省重大科技专项计划-新材料专项(202202AB080012)。

摘　　要：黄铜矿具有反铁磁性,在密度泛函理论(DFT)计算过程中,磁性设置对计算的准确性非常重要,另外Hubbard U值对具有电子强关联性的Fe 3d轨道的修正对获得正确的电子结构也至关重要。研究了铁磁性、反铁磁性和Hubbard U值修正对黄铜矿密度泛函理论计算结果的影响。结果表明,没有设置U值修正会导致晶格常数偏离实验值较远,只有在反铁磁性和2.0eV的U值同时设置条件下,黄铜矿的晶格参数与带隙值才非常接近实验值。无任何磁性设置时,表面结构弛豫变化较大,并且捕收剂乙基硫氨酯(Z-200)不能吸附;铁磁性设置对Cu的结构弛豫影响大于Fe的结构弛豫,反铁磁性设置对这两种金属元素的弛豫影响相同,都使其在表面上与S成键后呈近似平面的结构;另外,Z-200在铁磁性表面的吸附弱于在反铁磁性表面的吸附。研究表明反铁磁性设置和Hubbard U修正对黄铜矿的密度泛函理论计算非常重要,该研究为黄铜矿的密度泛函理论计算提供了参考。Chalcopyrite has antiferromagnetic properties,and the magnetic setting is very important for the accuracy of the calculation when using density functional theory(DFT)method.In addition,the correction of the Hubbard U value for the Fe 3d orbital with strong electron correlation is also very important for the correct electronic structure.The effects of ferromagnetism,antiferromagnetism and Hubbard U correction on the density functional theory of chalcopyrite were studied.The results showed that the lattice constant deviated far from the experimental value when the U value was not used,and the lattice parameters and band gap of chalcopyrite were very close to the experimental value only when the U value of 2.0 eV and antiferromagnetism were set simultaneously.Without magnetic setting,the surface structure relaxation was large,and ethyl thiocarbamate(Z-200)could not adsorb on the surface.The effect of ferromagnetic setting on the structural relaxation of Cu atoms was greater than that of Fe atoms,and the effect of antiferromagnetic setting on the relaxation of these two metal elements was the same,both of which were approximate plane structures after bonding with S.In addition,the adsorption of Z-200 on the ferromagnetic surface was weaker than that on the antiferromagnetic surface.The results show that the antiferromagnetic setting and Hubbard U correction are very important for density functional theory calculation of chalcopyrite.This study provides a reference for density functional theory calculation of chalcopyrite.

关 键 词：黄铜矿 密度泛函理论计算 反铁磁性 Hubbard U值 

分 类 号：TD91[矿业工程—选矿]