Critical assessment of G_(0)W_(0) calculations for 2D materials:the example of monolayer MoS_(2)  

作　　者：Ronaldo Rodrigues Pela Cecilia Vona Sven Lubeck Ben Alex Ignacio Gonzalez Oliva Claudia Draxl 

机构地区：[1]Supercomputing Department,Zuse Institute Berlin(ZIB),Berlin,Takustraße 7,14195 Berlin,Germany [2]Physics Department and CSMB,Humboldt-Universität zu Berlin,Zum Großen Windkanal 2,12489 Berlin,Germany [3]European Theoretical Spectroscopic Facility(ETSF),Louvain-la-Neuve,Belgium

出　　处：《npj Computational Materials》2024年第1期2442-2452,共11页计算材料学(英文)

基　　金：funding from the German Research Foundation,projects 182087777(CRC HIOS)and 424709454(SPP 2196,Perovskite Semiconductors);Partial funding is appreciated from the European Union’s Horizon 2020 research and innovation program under the grant agreement No.951786(NOMAD CoE).

摘　　要：Two-dimensional(2D)materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications.For example,2D materials exhibit stronger electron-phonon and electron-hole interactions,and their energy gaps and effective carrier masses can be easily tuned.Surprisingly,published band gaps of several 2D materials obtained with the GW approach,the state-of-the-art in electronic-structure calculations,are quite scattered.The details of these calculations,such as the underlying geometry,the starting point,the inclusion of spin-orbit coupling,and the treatment of the Coulomb potential can critically determine how accurate the results are.Taking monolayer MoS_(2)as a representative material,we employ the linearized augmented planewave+local orbital method to systematically investigate how all these aspects affect the quality of G_(0)W_(0)calculations,and also provide a summary of literature data.We conclude that the best overall agreement with experiments and coupled-cluster calculations is found for G_(0)W_(0)results with HSE06 as a starting point including spin-orbit coupling,a truncated Coulomb potential,and an analytical treatment of the singularity at q=0.

关 键 词：MONOLAYER STARTING SINGULARITY 

分 类 号：O57[理学—粒子物理与原子核物理]