Computational study of the optical properties of ZnS nanoparticles

2015 ◽  
Vol 1738 ◽  
Author(s):  
M. M. Sigalas
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Time Dependent ◽  
Generalized Gradient ◽  
Zns Nanoparticles ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

ABSTRACTUsing the density functional theory (DFT) and time dependent DFT, within the generalized gradient approximation (GGA), the electronic and optical properties of stoichiometric (ZnS)n nanoparticles (NP) were calculated. The dependence of the gap on the size (n) of the nanoparticle will be presented. The effect of replacing S atoms with P, Se or Te atoms in the (ZnS)n nanoparticles and its influence in the gap will be also shown.

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

Synthesis of [Re2Cl4(O)2(µ-O)(3,5-lut)4] and investigation of its structure via X-ray and spectroscopic measurements and DFT calculations

2014 ◽  
Vol 68 (5) ◽  
Author(s):  
Sławomir Michalik ◽  
Jan Małecki ◽  
Natalia Młynarczyk
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Dft Method ◽  
Time Dependent ◽  
Electronic Transitions ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
The Density Functional Theory

AbstractA combined experimental and computational study of the dinuclear rhenium(V) complex containing (ReO)2(µ-O) core is presented in this article. The solid-state [Re2Cl4(O)2(µ-O)(3,5-lut)4] (3,5-lut = 3,5-dimethylpyridine) complex was characterised structurally (by single crystal X-ray diffraction) and spectroscopically (by IR, NMR, UV-VIS). The electronic structure was examined using the density functional theory (DFT) method. The spin-allowed electronic transitions were calculated using the time-dependent DFT method, and the UV-VIS spectrum was discussed.

DOPAMINE ADSORPTION CONFIGURATIONS ON ANATASE (101) SURFACE

2015 ◽  
Vol 22 (04) ◽  
pp. 1550052 ◽  
Author(s):  
ARVIDS STASHANS ◽  
FREDDY MARCILLO ◽  
DARWIN CASTILLO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

Present work is based on the density functional theory (DFT) and generalized gradient approximation studies. Different adsorption geometries of dopamine, C 8 H 11 O 2 N , on the anatase (101) surface have been considered and carefully investigated. Bidentate chelating configuration with two molecular oxygens binding to the same surface titanium has been found to be the equilibrium case. The Ti – O distances for this configuration are obtained to be equal to 2.23 and 2.37 Å, respectively.

Transport properties of APdCu(Se2)(Se3) (A = K and Rb): new quaternary copper palladium polyselenides

RSC Advances ◽  
2014 ◽  
Vol 4 (39) ◽  
pp. 20102-20113 ◽  
Author(s):  
Sikander Azam ◽  
A. H. Reshak
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Transport ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Transport Coefficients ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Theory Calculation

The electronic structure, effective mass, optical properties and electrical transport coefficients of APdCu(Se2)(Se3) (where A = K and Rb), a new quaternary copper palladium polyselenide, were investigated using a density functional theory calculation within a generalized gradient approximation (GGA) plus the Hubbard term (U) (GGA + U).

A computational study of high pressure polymorphic transformations in monazite-type LaPO4

2018 ◽  
Vol 20 (11) ◽  
pp. 7621-7634 ◽  
Author(s):  
P. S. Ghosh ◽  
K. Ali ◽  
A. Arya
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Density Functional ◽  
Computational Study ◽  
Polymorphic Transformations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

Polymorphic transformations in LaPO4 are investigated as a function of pressure using density functional theory (DFT) based calculations under the generalized gradient approximation.

A Density Functional Study of Ho-Doped Sin (n=1-12, 16, and 18) Clusters

2011 ◽  
Vol 130-134 ◽  
pp. 1035-1038
Author(s):  
Zong Lin Liu ◽  
Hong Kuan Yuan ◽  
Hong Chen
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Functional Study ◽  
Surface Site ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory

The geometric, electronic, and magnetic properties of Ho-doped Sin (n=1-12, 16, and 18) clusters are studied via the density functional theory with the generalized gradient approximation. The results show that the Ho atom in the most stable HoSin clusters always occupies the surface site. Starting from n=18, the Ho atom abruptly drops into the center of Si frame, forming the Ho-encapsulated Si cages. The stabilities of HoSin clusters increase with increasing size n. The Ho atom in HoSin clusters enhances their chemical activities. Moreover, the magnetisms of HoSin clusters are independent of their geometric structures, and the Si and Ho atoms are antiferromagnetic.

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