Third-order elastic constants and biaxial relaxation coefficient in wurtzite group-III nitrides by hybrid-density functional theory calculations

2021 ◽  
Author(s):  
S P Lepkowski ◽  
Abdur Rehman Anwar
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Group Iii Nitrides ◽  
Hybrid Density Functional Theory ◽  
Third Order ◽  
Functional Theory ◽  
Group Iii ◽  
Relaxation Coefficient ◽  
Third Order Elastic Constants ◽  
Hybrid Density Functional

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.

scholarly journals Elucidating the fundamental forces in protein crystal formation: the case of crambin

2016 ◽  
Vol 7 (2) ◽  
pp. 1496-1507 ◽  
Author(s):  
Massimo Delle Piane ◽  
Marta Corno ◽  
Roberto Orlando ◽  
Roberto Dovesi ◽  
Piero Ugliengo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Protein Crystal ◽  
Test Case ◽  
Crystal Formation ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Fundamental Forces ◽  
Hybrid Density Functional

This study demonstrates the feasibility of periodic all-electron hybrid density functional theory calculations in the description of protein crystals, using crambin as a test case.

The n-type and p-type conductivity mechanisms of bulk BiOCl photocatalyst from hybrid density functional theory calculations

2021 ◽  
Author(s):  
Bo Kong ◽  
Tixian Zeng ◽  
Wentao Wang
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Growth Conditions ◽  
Hybrid Density Functional Theory ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Type Conductivity ◽  
P Type ◽  
Hybrid Density Functional

Abstract: In this work, the n-type and p-type conductivity mechanisms of bulk BiOCl are systematically investigated using first-principles calculations. Under the O-rich growth conditions, BiOCl presents the intrinsic p-type conductivity,...

Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode

2017 ◽  
Vol 19 (31) ◽  
pp. 20684-20690 ◽  
Author(s):  
Taylor R. Juran ◽  
Manuel Smeu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Chevrel Phase ◽  
Hybrid Density Functional

Hybrid density functional theory calculations are used to predict the voltage for Ca, Mg, and Al ion batteries using the Chevrel phase Mo6S8 as cathodes.

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