DFT + DMFT在材料科学中的应用

IF 10.6 2区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Annual Review of Materials Research Pub Date : 2018-09-24 DOI:10.1146/annurev-matsci-070218-121825

A. Paul, T. Birol

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引用次数: 42

摘要

第一性原理方法可以提供对其他方法无法获得的材料的深入了解。密度泛函理论(DFT)已成为许多应用中首选的第一性原理方法，但它在预测相关材料的性质方面存在不足。第一性原理DFT +动态平均场理论(DMFT)是一种强有力的工具，可以解决DFT在相关金属研究中的这些缺点。本文主要介绍了DFT + DMFT的基本原理和一些应用。

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Applications of DFT + DMFT in Materials Science

First-principles methods can provide insight into materials that is otherwise impossible to acquire. Density functional theory (DFT) has been the first-principles method of choice for numerous applications, but it falls short of predicting the properties of correlated materials. First-principles DFT + dynamical mean field theory (DMFT) is a powerful tool that can address these shortcomings of DFT when applied to correlated metals. In this brief review, which is aimed at nonexperts, we review the basics and some applications of DFT + DMFT.

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来源期刊

Annual Review of Materials Research 工程技术-材料科学：综合

CiteScore

17.70

自引率

1.00%

发文量

期刊介绍： The Annual Review of Materials Research, published since 1971, is a journal that covers significant developments in the field of materials research. It includes original methodologies, materials phenomena, material systems, and special keynote topics. The current volume of the journal has been converted from gated to open access through Annual Reviews' Subscribe to Open program, with all articles published under a CC BY license. The journal defines its scope as encompassing significant developments in materials science, including methodologies for studying materials and materials phenomena. It is indexed and abstracted in various databases, such as Scopus, Science Citation Index Expanded, Civil Engineering Abstracts, INSPEC, and Academic Search, among others.