Exact muffin tin orbital based first-principles method for electronic-structure and electron-transport simulation of device materials

2019 ◽  
Vol 100 (7) ◽  
Author(s):  
Qingyun Zhang ◽  
Jiawei Yan ◽  
Yu Zhang ◽  
Youqi Ke
Keyword(s):  
Electronic Structure ◽  
Electron Transport ◽  
First Principles ◽  
Transport Simulation ◽  
First Principles Method

Effects of co-doping on electronic structure and optical properties of 3C-SiC from first-principles method

2019 ◽  
Vol 170 ◽  
pp. 109172 ◽  
Author(s):  
Xuefeng Lu ◽  
Tingting Zhao ◽  
Qingfeng Lei ◽  
Xiaobin Yan ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Co Doping ◽  
First Principles Method

Electron Transport in Zigzag Graphene Nanoribbons with a Tetra-Vacancy Complex: A Perfect Spin Filter

2014 ◽  
Vol 937 ◽  
pp. 207-213 ◽  
Author(s):  
Wei Lu ◽  
San Huang Ke
Keyword(s):  
Electronic Structure ◽  
Electron Transport ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Wide Energy Range ◽  
First Principles Calculations ◽  
Spin Filter ◽  
Spin Polarized ◽  
Wide Energy ◽  
Zigzag Graphene Nanoribbons

A novel doping scheme for graphene was recently realized experimentally by creating different vacancy complexes doped with a transition metal (TM) atom [nanoLett. 12, 141 (2012)]. This provides a new reliable way to modifying the electronic structure and transport property of graphene. Here, we show, by performing first-principles calculations, that the defect complex of TM@V4(a TM atom doped tetra-vacancy) in zigzag graphene nanoribbons (ZGNRs) can lead to a 100% spin-polarized electron transport in a wide energy range around the Fermi energy. Analyses show that this is due to the particular atomic structure of the TM@V4complex regardless of the species of the TM atom.

scholarly journals Effective n-type F-doped MoSe2 monolayers

RSC Advances ◽  
2017 ◽  
Vol 7 (43) ◽  
pp. 26673-26679 ◽  
Author(s):  
Xu Zhao ◽  
Xiaonan Zhang ◽  
Tianxing Wang ◽  
Shuyi Wei ◽  
Lin Yang
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Structure Formation ◽  
First Principles ◽  
Formation Energy ◽  
Ab Initio Simulation ◽  
Transition Level ◽  
Simulation Package ◽  
First Principles Method

Using a first-principles method, based on the Vienna Ab-initio Simulation Package (VASP), we have studied the electronic structure, formation energy and transition level of a MoSe2 monolayer doped with V and VII atoms.

scholarly journals Mechanical and Electronic Properties of DNTF Crystals under Different Pressure

Crystals ◽  
2021 ◽  
Vol 11 (10) ◽  
pp. 1180
Author(s):  
Hai Nan ◽  
Xianzhen Jia ◽  
Xuanjun Wang ◽  
Heping Liu ◽  
Fan Jiang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
Electronic Properties ◽  
Elastic Properties ◽  
First Principles ◽  
Great Influence ◽  
Shear Resistance ◽  
Variation Trend ◽  
Lattice Constants ◽  
First Principles Method

In the present study, the effects of pressure on the structure, elastic properties and electronic structure of DNTF compounds are studied using the first principles method. It is found that pressure has a great influence on lattice constants. When the pressure reaches 80 GPa, the structure of DNTF changes suddenly. The variation trend of C11, C22 and C33 values is consistent with that of pressure. In addition, pressure can improve the compressibility and shear resistance of the DNTF compound. The pressure can reduce the bandgap and further increases the charge density, causing DNTF to decompose and explode.

New Method For First Principles Modeling of Electron Transport through Nanoelectronic Devices.

2000 ◽  
Vol 636 ◽  
Author(s):  
Mads Brandbyge ◽  
Kurt Stokbro ◽  
Jeremy Taylor ◽  
Jose-Luis Mozos ◽  
Pablo Ordejón
Keyword(s):  
Electronic Structure ◽  
Electron Transport ◽  
Green's Function ◽  
First Principles ◽  
Theoretical Method ◽  
New Method ◽  
Function Technique ◽  
Equilibrium Conditions ◽  
Nanoelectronic Devices ◽  
Non Equilibrium

AbstractIn this paper we present a new theoretical method for modeling electron transport through nanostructures under non-equilibrium conditions. The electronic structure of the nanostructures are modeled from first principles and are described selfconsistently under the non-equilibrium conditions by means of a Green's function technique. The method is used to calculate the electron transport through benzene-dithiolate connected to two gold chains.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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