Ab Initio and Density Functional Theory Calculations on Heteroatom Analogues of Trimethylenemethane Radical Ions. Can a Quartet Be the Ground State?

2002 ◽  
Vol 106 (12) ◽  
pp. 2963-2969 ◽  
Author(s):  
Eric C. Brown ◽  
Weston Thatcher Borden
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Radical Ions ◽  
Functional Theory

scholarly journals Two-dimensional Dirac fermions on oxidized black phosphorus

2019 ◽  
Vol 21 (43) ◽  
pp. 24206-24211
Author(s):  
Seoung-Hun Kang ◽  
Jejune Park ◽  
Sungjong Woo ◽  
Young-Kyun Kwon
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Black Phosphorus ◽  
Inversion Symmetry ◽  
Dirac Fermions ◽  
Two Dimensional ◽  
Functional Theory

Using ab initio density functional theory calculations, we find four-fold degenerate Dirac points protected by two nonsymmorphic symmetries in phosphorene oxide with the inversion symmetry broken.

scholarly journals Ab initio study of elastic anisotropies and thermal conductivities of rhenium diborides in different crystal structures

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37142-37152
Author(s):  
Yi X. Wang ◽  
Ying Y. Liu ◽  
Zheng X. Yan ◽  
W. Liu ◽  
Jian B. Gu
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Crystal Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ab Initio Study ◽  
Ambient Conditions ◽  
Functional Theory ◽  
Thermal Conductivities

The phase stabilities, elastic anisotropies, and thermal conductivities of ReB2 diborides under ambient conditions have been investigated by using density functional theory calculations.

The Effect of N Vacancy on GaN Doped by Fe

2012 ◽  
Vol 463-464 ◽  
pp. 560-564
Author(s):  
Yu Feng Wang ◽  
Chong Yang ◽  
Ting Ting Guo
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Ground State ◽  
Density Functional ◽  
Fe Doping ◽  
Functional Theory

Using general graduated approximation (GGA) of the ab-initio based on density functional theory (DFT), three models of possible double Fe doping GaN and three models of possible N vacancy and double Fe codoping GaN were calculated. The results show that in the three models of double Fe doping GaN, the energies of antiferromagnetism (AFM) are lower than the ones of ferromagnetism (FM), which shows that the ground state of Fe doping GaN will be AFM, this agrees on the conclusion of literature [15]. After adding vacancies 2 and 3 respectively, we found a ferrimagnetic (FIM) ground state. But after adding vacancy 1, the ground state was still AFM.

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