Hybrid density functional theory band structure engineering in hematite

2011 ◽  
Vol 134 (22) ◽  
pp. 224706 ◽  
Author(s):  
Zachary D. Pozun ◽  
Graeme Henkelman
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Structure Engineering ◽  
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.

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

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