Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks

2021 ◽  
Author(s):  
Petr A. Khomyakov ◽  
Jess Wellendorff ◽  
Mattias Palsgaard ◽  
Tue Gunst ◽  
Haruhide Miyagi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Density Functional ◽  
Large Scale ◽  
Density Functional Method ◽  
Functional Method ◽  
Semiconductor Materials ◽  
Gate Stacks ◽  
Hybrid Density Functional

Theoretical Studies on Magnetic Interactions of Aligned Tetrametal System by Using Hybrid Density Functional Method

2002 ◽  
Vol 376 (1) ◽  
pp. 347-352 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Masamichi Nishino ◽  
Takashi Kawakami ◽  
Yasunori Yoshioka ◽  
Kizashi Yamaguchi
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Magnetic Interactions ◽  
Theoretical Studies ◽  
Hybrid Density Functional

Theoretical Study of CN Radicals Chemisorption on the Electronic Properties of BC2N Nanotube

2017 ◽  
Vol 48 ◽  
pp. 38-48 ◽  
Author(s):  
Batoul Makiabadi ◽  
Mohammad Zakarianezhad ◽  
Shahin Mohammadzamani
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Method ◽  
Nbo Analysis ◽  
Band Gap Energy ◽  
Functional Method ◽  
Basis Set ◽  
Hybrid Density Functional ◽  
Cn Radicals ◽  
Covalent Nature

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

scholarly journals Large-Scale Electronic Structure Calculations of Vacancies in 4H-SiC Using the Heyd-Scuseria-Ernzerhof Screened Hybrid Density Functional

2011 ◽  
Vol 679-680 ◽  
pp. 261-264 ◽  
Author(s):  
Tamas Hornos ◽  
Adam Gali ◽  
Bengt Gunnar Svensson
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Carbon Vacancy ◽  
Correction Scheme ◽  
Hybrid Density Functional ◽  
Structure Calculations

Large-scale and gap error free calculations of the electronic structure of vacancies in 4H-SiC have been carried out using a hybrid density functional (HSE06) and an accurate charge correction scheme. Based on the results the carbon vacancy is proposed to be responsible for the Z1/2 and EH6/7 DLTS centers.

Improvement of the hybrid density functional method from the viewpoint of effective exchange integrals

2001 ◽  
Vol 84 (5) ◽  
pp. 592-600 ◽  
Author(s):  
Y. Kitagawa ◽  
T. Soda ◽  
Y. Shigeta ◽  
S. Yamanaka ◽  
Y. Yoshioka ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Effective Exchange ◽  
Hybrid Density Functional

scholarly journals Ab initio-driven nuclear energy density functional method

2015 ◽  
Vol 51 (12) ◽  
Author(s):  
T. Duguet ◽  
M. Bender ◽  
J. -P. Ebran ◽  
T. Lesinski ◽  
V. Somà
Keyword(s):  
Energy Density ◽  
Ab Initio ◽  
Density Functional ◽  
Nuclear Energy ◽  
Density Functional Method ◽  
Functional Method ◽  
Energy Density Functional
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