Cost-Effective Hybrid Density Functional Theory Calculation of Three-Dimensional Band Structure and Search of Band Edge Positions

2021 ◽  
Vol 125 (38) ◽  
pp. 8514-8518
Author(s):  
Ji-Sang Park
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Three Dimensional ◽  
Cost Effective ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Theory Calculation ◽  
Hybrid Density Functional

scholarly journals Unraveling the origins of conduction band valley degeneracies in Mg2Si1−xSnx thermoelectrics

2016 ◽  
Vol 18 (2) ◽  
pp. 939-946 ◽  
Author(s):  
Chang-Eun Kim ◽  
Aloysius Soon ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Conduction Band ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Conduction Bands ◽  
Orbital Nature ◽  
Hybrid Density Functional

The origin of the enhanced band valley degeneracy for Mg2Si1−xSnx (MSS) are examined using a temperature-broadened, orbital-projected band structure as calculated by hybrid density-functional theory (DFTHSE06). For MSS alloys, varying xSn modulates the orbital nature of the conduction bands, and couples with the sublattice strain which directly manipulates the degree of the effective degeneracy.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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