Electronic structure and optical properties of Ag-doped SnO2 nanoribbons

RSC Advances ◽  
2014 ◽  
Vol 4 (79) ◽  
pp. 41819-41824 ◽  
Author(s):  
Bao-Jun Huang ◽  
Feng Li ◽  
Chang-Wen Zhang ◽  
Ping Li ◽  
Pei-Ji Wang
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Total Energy ◽  
Tin Dioxide ◽  
Energy Calculation ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
Total Energy Calculation ◽  
Spin Polarized

Structural, electronic and optical properties have been calculated for Tin dioxide nanoribbons (SnO2 NRs) with both zigzag and armchair shaped edges by first principle spin polarized total energy calculation.

GREEN–FUNCTION METHOD FOR ELECTRONIC STRUCTURE OF PERIODIC CRYSTALS

1993 ◽  
Vol 04 (06) ◽  
pp. 1109-1116 ◽  
Author(s):  
R. ZELLER
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Total Energy ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Energy Calculation ◽  
Green Function Method ◽  
Computing Power ◽  
Total Energy Calculation ◽  
Structure Calculations

A new Green–function program for electronic–structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total–energy calculation of fcc Cu is compared to various other computers.

scholarly journals Theoretical and experimental study on the electronic and optical properties of K0.5Rb0.5Pb2Br5: a promising laser host material

RSC Advances ◽  
2020 ◽  
Vol 10 (19) ◽  
pp. 11156-11164 ◽  
Author(s):  
Tuan V. Vu ◽  
A. A. Lavrentyev ◽  
B. V. Gabrelian ◽  
Dat D. Vo ◽  
Hien D. Tong ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Host Material ◽  
First Principle ◽  
X Ray ◽  
Electronic And Optical Properties ◽  
First Principle Calculations

The data on the electronic structure and optical properties of bromide K0.5Rb0.5Pb2Br5 achieved by first-principle calculations and verified by X-ray spectroscopy measurements are reported.

scholarly journals QUMEC: Software for Quantum Mechanics First Principle Calculation in 3-Dimensional Real Space

2020 ◽  
Author(s):  
Hamed Hosseinzadeh
Keyword(s):  
Quantum Mechanics ◽  
Total Energy ◽  
Density Functional ◽  
Free Particle ◽  
Diffusion Constant ◽  
Atomic Scale ◽  
Electron Spin Polarization ◽  
Energy Calculation ◽  
First Principle ◽  
Total Energy Calculation

We present software on total energy calculation by quantum mechanics first principle method with a graphic user interface (GUI). Total energy calculation in this software is based on numerical analysis of time-dependent density functional (the used numerical method is finite difference time domain). QUMEC package has been equipped by common exchange-correlation energy terms with electron spin polarization calculation. With this package, users can calculate the total energy of the free particle, bulk materials, and materials with free surfaces at the atomic scale. The package is tested by several physical subjects, i.e., the surface energy of nano-LiCoO2 and diffusion constant of lithium atoms in LiNi­0.5Mn1.5O4.

scholarly journals Newly discovered Topological Insulator Sr3SnO for Spintronics, Optical and Electronic properties

2018 ◽  
Vol 14 (1) ◽  
pp. 5237-5247
Author(s):  
N. Amrane ◽  
Rasha W. Adnan Moh'd ◽  
Juwayni Lucman ◽  
Faris Mahmoud Safieh ◽  
Maamar Benkraouda
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Plane Wave ◽  
Total Energy ◽  
Energy Calculation ◽  
Full Potential ◽  
Wave Method ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Augmented Plane Wave Method

A theoretical study of the electronic and optical properties of dilute magnetic semiconductor Sr3SnO is presented, using the full potential linearized augmented plane wave method. The Perdew Burke Ernzerhof (GGA08) (generalized gradient approximation) is used for the total energy calculations, while the Modified Becke–Johnson (MBJ) is used for electronic structure calculations since this functional was designed to reproduce as well as possible the exact exchange correlation potential rather than the total energy, and as a result gives significantly improved results such as band gap and electronic structure. In this study, we have investigated the optical properties by means of first-principles density-functional total-energy calculation using the all-electron full potential linear augmented plane-wave method (FPLAPW).

scholarly journals An ab initio prediction study of the electronic structure and elastic properties of V3GeC2

2017 ◽  
Vol 11 (2) ◽  
pp. 82-86
Author(s):  
Guobing Ying ◽  
Fengchen Ma ◽  
Lin Su ◽  
Xiaodong He ◽  
Cheng Zhang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
Density Functional ◽  
Energy Calculation ◽  
First Principle ◽  
Functional Theory ◽  
Lattice Constants ◽  
Total Energy Calculation ◽  
Ab Initio Prediction ◽  
Anisotropic Elastic

The electronic structure and elastic properties of the ternary layered carbide V3GeC2 were investigated by the first-principle plane-wave pseudopotential total energy calculation method based on density functional theory. It is found that the computed P63/mmc lattice constants and internal coordinates are a = 2.9636?, c = 17.2256? and zV2 = 0.1325, zC = 0.5712, respectively. The predictable cohesive energy of V3GeC2 reflects that it could be a stable Mn+1AXn phase like Ti3GeC2 and V2GeC, while the band structure shows that the V3GeC2 has anisotropic electrical conductivity, with a high density of states at the Fermi energy. The V3GeC2 exhibits potential anisotropic elastic properties, as well as self-lubricating and ductile behaviour, related to the V-Ge bonds being relatively weaker than the V-C bonds.

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