High-throughput design of functional materials using materials genome approach

doi:10.1088/1674-1056/27/12/128103

Abstract

High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and to search for target materials with desired properties via appropriate materials descriptors in a high-throughput fashion, which shares the same idea with the materials genome approach. This article reviews recent progress of discovering and developing new functional materials using high-throughput computational materials design approach. Emphasis is placed on the rational design of high-throughput screening procedure and the development of appropriate materials descriptors, concentrating on the electronic and magnetic properties of functional materials for various types of industrial applications in nanoelectronics.

Keywords: high-throughput first-principles materials genome functional materials

Received: 23 July 2018
Revised: 18 September 2018
Accepted manuscript online:

PACS:	81.05.Zx	(New materials: theory, design, and fabrication)
	71.15.-m	(Methods of electronic structure calculations)
	31.15.es	(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
	73.20.-r	(Electron states at surfaces and interfaces)

Corresponding Authors: Kesong Yang
E-mail: kesong@ucsd.edu

Cite this article:

Kesong Yang(杨可松) High-throughput design of functional materials using materials genome approach 2018 Chin. Phys. B 27 128103

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