scholarly journals Density functional theory calculation of the Renner–Teller effect in NCO : Preliminary assessment of exact exchange energy on the accuracy of the Renner coefficient

2021 ◽  
Author(s):  
David O. Kashinski ◽  
Tyler J. Radziewicz ◽  
Matthew G. Suarez ◽  
Constantine C. Stephens ◽  
Edward F. C. Byrd
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Exchange Energy ◽  
Teller Effect ◽  
Preliminary Assessment ◽  
Functional Theory ◽  
Exact Exchange ◽  
Theory Calculation

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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