Constrained Density Functional Theory Plus the Hubbard U Correction Approach for the Electronic Polaron Mobility:A Case Study of TiO_(2)

The formation and migration of polarons have important influences on physical and chemical properties of transition metal oxides.Density functional theory plus the Hubbard U correction(DFT+U)and constrained density functional theory(cDFT)are often used to obtain the transfer properties for small polarons.In this work we have implemented the cDFT plus the Hubbard U correction method in the projector augmented wave(PAW)framework,andapplied it to study polaron transfer in the bulk phases of TiO_(2).We have confirmed that the parameter U can have significant impact on theoretical prediction of polaronic properties.It was found that using the Hubbard U calculated by the cDFT method with the same orbital projection as used in DFT+U,one can obtain theoretical prediction of polaronic properties of rutile and anatase phases of TiO_(2) in good agreement with experiment.This work indicates that the cDFT+U method with consistently evaluated U is a promising first-principles approach to polaronic properties of transition metal oxides without empirical input.

论按生产要素分配与居民收入差距

居民收入差距与分配方式密切相关。按生产要素分配与按劳分配相比较,按要素分配在短期内会导致居民收入差距扩大。但从长期发展趋势看,按要素分配可以提高资源配置效率,从而有利于提高整个社会的收入水平并缩小收入差距。

运用轮椅篮球运动员对MAT的检验

在过去的几十年间，运用倒“U”理论(Yerkes &Dodson，1908)描述体育操作成绩与焦虑的关系占了统治地位。其基本含义是：焦虑水平过低或过高，操作成绩都较差，而焦虑水平处于中等水平时，操作成绩最理想。尽管这个理论很直观(Martens，1974)，最近却有多位学者对这个理论进行了多方面的批评。

线上线下通路整合在破解中小微企业贷款难题中的价值研究

中小微企业在经济运行和社会发展中占有重要地位,但在转型升级过程中融资难、融资贵、融资慢的问题依然突出,是传统金融服务的盲区,开发空间巨大。笔者基于“U形通路整合”理论,提出通过以“金融数据+政务数据+经营数据”全方面数据贯通为核心的企业横向信息通路整合、以闭环贯通为形式的信贷流程纵向信息通路整合、以实时共享为特色的信贷运营多维信息通路整合,这三种线上线下通路整合模式,加速归集和治理政务数据及企业经营数据等“非金数据”。基于政府数据、公共服务数据和经营数据对企业信用信息进行画像,健全社会信用体系,为政府和金融机构提供全面、公正和可靠的企业风控评估,降低企业信用信息获取门槛和社会金融风险,解决中小企业贷款难题,促进中小微等实体经济发展。