Electronic Structure and Half-Metallic Properties of Cubic Perovskite BaRu1-XTixO3 System

2012 ◽  
Vol 519 ◽  
pp. 174-178
Author(s):  
Tong Wei Li ◽  
La Chen ◽  
Yang Wang ◽  
Jin Cang Zhang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
Metallic Phase ◽  
Wave Method ◽  
Functional Theory ◽  
Half Metallic ◽  
Plane Wave Method ◽  
Spin Polarized

The electronic structures of the titanium-doped cubic perovskite ruthenates BaRu1-xTixO3 with x=0.125, 0.25, 0.375, 0.5, 0.625, 0.75, and 0.875 are investigated using the spin-polarized density functional theory within the pseudopotential plane wave method. It is found that a half-metallic phase appears in the 0.75- and 0.875-doped systems, and the origin of half-metallic property is the decrease of t2g bandwidth of Ru 4d states with the increase in x. In addition, the energy gap of BaRu0.25Ti0.75O3 is as large as 1.7 eV at the Fermi level in the up-spin density of states, which suggests a stable half-metallic phase can be obtained in the present systems.

First-Principles Calculation of Elastic Properties of TiB2 and ZrB2

2010 ◽  
Vol 150-151 ◽  
pp. 40-43 ◽  
Author(s):  
H.Y. Wang ◽  
F.Y. Xue ◽  
Nai Hui Zhao ◽  
De Jun Li
Keyword(s):  
Density Functional Theory ◽  
Elastic Modulus ◽  
Elastic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
First Principles Calculation ◽  
Wave Method ◽  
Functional Theory ◽  
Plane Wave Method

Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, elastic properties and electronic structure of TiB2 and ZrB2 were calculated. The elastic constants of these compounds were calculated by Voigt-Reuss-Hill method. The results show that the elastic modulus of TiB2 and ZrB2 are 594 and 520 GPa, and the shear modulus are 268 and 229 GPa, respectively. Pugh empirical criterion and Poisson's ratio show that the two compounds are very brittle, and the brittleness of TiB2 is higher than ZrB2. Finally, the differences in elastic properties between TiB2 and ZrB2 result form their electronic structures.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

scholarly journals Electronic structure of complexes of oligomers of 3,4-ethylene-dietoxythiophene with polystyrlesulphonic acid

Surface ◽  
2021 ◽  
Vol 13(28) ◽  
pp. 84-93
Author(s):  
M. I. Terebinska ◽  
O. I. Tkachuk ◽  
A. M. Datsyuk ◽  
O. V. Filonenko ◽  
V. V. Lobanov
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Distribution ◽  
Electronic Structures ◽  
Density Functional ◽  
Spiral Structure ◽  
Energy Gap ◽  
Conductive Polymer ◽  
Functional Theory ◽  
Method Of Density Functional

By the method of density functional theory (B3LYP, 6-31G **) the electronic structures of poly 3,4-ethylenedioxythiophene containing 12 links in charge states 0, +1, +2, +3 and +4 were calculated. It is shown that the oligomer of 12 units is sufficient to reflect the properties of the conductive polymer. To estimate the probability of electron density movement along the polymer chain, the width of the energy gap between NOMO and LUMO was calculated. It is shown that the molecules of oligomers EDOT and SS do not remain parallel to each other after polymerization, but rather, with increasing chain length, the latter gradually bends around the anionic unit SS; the charge distribution in the EDOT and SS oligomer complexes indicates the presence of two separated polarons at the two ends of the chain, and the asymmetry in the charge distribution also implies the presence of a curved spiral structure of the formed complex.

scholarly journals Electronic structures and photovoltaic properties of a novel phthalocyanine and titanium dioxide phthalocyanine for dye sensitized-solar cells

2021 ◽  
Vol 6 (3) ◽  
pp. 107-115
Author(s):  
Fares A. Yasseen ◽  
Faeq A. Al-Temimei
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Electronic Structures ◽  
Density Functional ◽  
Energy Gap ◽  
Dye Sensitized Solar Cells ◽  
Solar Spectrum ◽  
Electron Injection ◽  
Basis Set ◽  
Functional Theory

In the present work, geometries, electronic structures, photovoltaic and optical properties have been carried out on a series of structures formation of phthalocyanine and Titanylphthalocyanine dyes, which are replaced by several subgroup. A density functional theory (DFT) approach together with hybrid function (B3LYP) at SDD basis set was used for the ground state properties in the gas phase. The time-dependent density functional theory (TD-DFT)/ B3LYP was used to investigate the excitation properties of new dyes and analyzed the trends in their optical and redox characteristics. Theoretical principles of HOMO and LUMO energy levels of dyes is requisite in analyzing organic solar cells, thus, HOMO, LUMO levels, open circuit voltage, energy gap, light harvestings efficiency, electron regeneration and electron injection have been calculated and discussed. The outcome of the efficiency, the considered dyes explain absorption energy and wavelength properties that correspond to the solar spectrum requirements. According to results, all the considered materials have a good property and possibility of electron injection procedure from the dyes to conduction band of TiO2, PC60BM or PC60BM. As a result, the molecular changes affect the electronic properties of dye molecules for solar cells. Also, a study of new dyes sensitizers showed that designed materials will be excellent sensitizers. Theoretical designing will prae a way for experimentalists to synthesize the efficient sensitizers for solar cells clearer.

ELECTRONIC STRUCTURES AND MAGNETISM IN Cu-DOPED ZnO MONOLAYER

2013 ◽  
Vol 27 (28) ◽  
pp. 1350204 ◽  
Author(s):  
YUTING PENG ◽  
SHUYI WEI ◽  
CONGXIN XIA ◽  
YU JIA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Energy ◽  
Experimental Conditions ◽  
Functional Theory ◽  
Half Metallic ◽  
Doped Zno

In this paper, the electronic structures and magnetic properties of the Cu -doped ZnO monolayer are investigated by means of first-principles methods based on density functional theory. Numerical results show that the Cu dopant can induce the half-metallic ferromagnets in the ZnO monolayer due to the strong p–d coupling. In addition, the semiconductor band gap is also decreased when Zn atom is substituted by Cu atom in the ZnO monolayer. Moreover, the formation energy calculations also indicate that it is energy favorable and relatively easier to incorporate Cu atom into the ZnO monolayer under Zn -rich experimental conditions.

scholarly journals Stability of Coinage Metals Interacting with C60

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1484 ◽  
Author(s):  
Navaratnarajah Kuganathan ◽  
Ratnasothy Srikaran ◽  
Alexander Chroneos
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Magnetic Moments ◽  
Dispersion Correction ◽  
Functional Theory ◽  
Coinage Metals ◽  
Spin Polarized ◽  
The Stability ◽  
Buckminsterfullerene C60

Buckminsterfullerene (C60) has been advocated as a perfect candidate material for the encapsulation and adsorption of a variety of metals and the resultant metallofullerenes have been considered for the use in different scientific, technological and medical areas. Using spin-polarized density functional theory together with dispersion correction, we examine the stability and electronic structures of endohedral and exohedral complexes formed between coinage metals (Cu, Ag and Au) and both non-defective and defective C60. Encapsulation is exoergic in both forms of C60 and their encapsulation energies are almost the same. Exohedral adsorption of all three metals is stronger than that of endohedral encapsulation in the non-defective C60. Structures and the stability of atoms interacting with an outer surface of a defective C60 are also discussed. As the atoms are stable both inside and outside the C60, the resultant complexes can be of interest in different scientific and medical fields. Furthermore, all complexes exhibit magnetic moments, inferring that they can be used as spintronic materials.

Electronic Properties of Cr and Mn Doped BN Nanowires

2018 ◽  
Vol 916 ◽  
pp. 69-73
Author(s):  
Sena Güler Özkapı ◽  
Barış Özkapı ◽  
Seyfettin Dalgıç
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Gaps ◽  
Functional Theory ◽  
Zinc Blende ◽  
Spin Polarized ◽  
Potential Applications ◽  
Mn Doped

In this work, we have investigated electronic structures of pure and doped (with Cr and Mn atoms, separately) BN nanowires along [001] direction with zinc blende phase by means of density functional theory calculations. Our results show that the substitution doping of nanowires by Cr and Mn atoms decrases the band gaps of the all BN nanowires. Also, spin polarized calculations exhibit that the density of states (DOS) for spin up and spin down electrons are antisymmetric structure for both Cr and Mn doped BN nanowires. All these show that doped BN nanowire systems have potential applications in electronics and spintronics.

scholarly journals Exploring half-metallic Co-based full Heusler alloys using a DFT+U method combined with linear response approach

RSC Advances ◽  
2019 ◽  
Vol 9 (52) ◽  
pp. 30462-30478 ◽  
Author(s):  
Kenji Nawa ◽  
Yoshio Miura
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Linear Response ◽  
Density Functional ◽  
Heusler Alloys ◽  
Functional Theory ◽  
Half Metallic ◽  
Full Heusler ◽  
Full Heusler Alloys

A density functional theory (DFT)+U method based on linear response (LR) theory was applied to investigate the electronic structures of Co-based full Heusler alloys of ternary Co2YSi and quaternary Co2(Y,Mn)Si.

Spin-dependent transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges

2017 ◽  
Vol 19 (37) ◽  
pp. 25319-25323 ◽  
Author(s):  
Mavlanjan Rahman ◽  
Ke-chao Zhou ◽  
Qing-lin Xia ◽  
Yao-zhuang Nie ◽  
Guang-hua Guo
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Dependent Transport ◽  
Spin Polarized ◽  
Dependent Transport

We investigate the electronic structures and electronic transport properties of zigzag phosphorene nanoribbons with oxygen-saturated edges (O-zPNRs) by using the spin-polarized density functional theory and the nonequilibrium Green's function method.

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