Using generalized gradient approximation method to study the electronic structure of ferromagnetic nitride Fe/sub 16/N/sub 2/

The generalized gradient approximation (GGA) often fails to correctly describe the electronic structure and thermochemistry of transition metal oxides and is commonly improved using an inexpensive correction term with a scaling parameter U. We tune U to reproduce experimental vanadium oxide redox energetics with a localized basis and a GGA functional. We find the value for U to be significantly lower than what is generally reported with plane-wave bases, with the uncorrected GGA results being in reasonable agreement with experiments. We use this computational setup to calculate interstitial and substitutional <a>insertion energies of main group metals in vanadium pentoxide</a> and find <a>interstitial doping to be thermodynamically favored</a>.

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Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

Materials Science Forum ◽

10.4028/www.scientific.net/msf.609.239 ◽

2009 ◽

Vol 609 ◽

pp. 239-242

Author(s):

A.E. Merad ◽

M.B. Kanoun

Keyword(s):

Electronic Structure ◽

Total Energy ◽

Ab Initio ◽

Structural Parameters ◽

Ab Initio Study ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Full Relaxation ◽

Relaxation Procedure ◽

Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

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First principles study of the structural, electronic and optical properties of crystalline o-phenanthroline

International Journal of Modern Physics B ◽

10.1142/s0217979216500776 ◽

2016 ◽

Vol 30 (14) ◽

pp. 1650077 ◽

Cited By ~ 1

Author(s):

Hajar Nejatipour ◽

Mehrdad Dadsetani

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

Binding Energies ◽

Many Body ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Independent Particle ◽

Excitonic Effects ◽

Comprehensive Study

In a comprehensive study, structural properties, electronic structure and optical response of crystalline o-phenanthroline were investigated. Our results show that in generalized gradient approximation (GGA) approximation, o-phenanthroline is a direct bandgap semiconductor of 2.60 eV. In the framework of many-body approach, by solving the Bethe–Salpeter equation (BSE), dielectric properties of crystalline o-phenanthroline were studied and compared with phenanthrene. Highly anisotropic components of the imaginary part of the macroscopic dielectric function in o-phenanthroline show four main excitonic features in the bandgap region. In comparison to phenanthrene, these excitons occur at lower energies. Due to smaller bond lengths originated from the polarity nature of bonds in presence of nitrogen atoms, denser packing, and therefore, a weaker screening effect, exciton binding energies in o-phenanthroline were found to be larger than those in phenanthrene. Our results showed that in comparison to the independent-particle picture, excitonic effects highly redistribute the oscillator strength.

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Electronic Structure Calculations of A2Ti2O7(A = Dy, Ho, and Y)

Advances in Condensed Matter Physics ◽

10.1155/2013/675410 ◽

2013 ◽

Vol 2013 ◽

pp. 1-8 ◽

Cited By ~ 3

Author(s):

H. Y. Xiao

Keyword(s):

Electronic Structure ◽

Strong Interaction ◽

Electronic Structures ◽

Coulomb Repulsion ◽

Electronic Structure Calculations ◽

Generalized Gradient ◽

Generalized Gradient Approximation ◽

Structural And Electronic Properties ◽

Structure Calculations ◽

Irradiation Resistance

Ab initiocalculations have been performed on titanate pyrochlores A2Ti2O7(A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) +Uformalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effectiveUvalues on the structural and electronic properties of A2Ti2O7(A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7and Ho2Ti2O7exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of〈Dy–O〉and〈Ho–O〉bonds and decrease their irradiation resistance.

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First Principle Study on Electronic Structure of Nanocrystalline BaTiO3 Ceramics

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.336-338.2510 ◽

2007 ◽

Vol 336-338 ◽

pp. 2510-2512

Author(s):

Xiang Yun Deng ◽

Long Tu Li ◽

Xiao Hui Wang ◽

Zhi Lun Gui

Keyword(s):

Electronic Structure ◽

Partial Density ◽

Full Potential ◽

Generalized Gradient ◽

Augmented Plane Wave ◽

Plane Wave Method ◽

Generalized Gradient Approximation ◽

Augmented Plane Wave Method ◽

Nanocrystalline Batio3 Ceramics ◽

Linearized Augmented Plane Wave

The full potential linearized augmented plane wave method within the generalized gradient approximation was used to calculate electronic structure of nanocrystalline BaTiO3 ceramics. We calculated the total and partial density of states of 50 nm BaTiO3 ceramics. The results show that the atoms distribution of nanograin BaTiO3 ceramics is different from those of coarse BaTiO3 ceramics. It is also revealed that the hybridization between Ti 3d and O 2p is very strong, which is very important to the ferroelectric stability of nanocrystalline BaTiO3 ceramics.

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Optical Properties and Electronic Structure of LaNi5-XCux (x=0–1.2) Intermetallic System

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.168-169.529 ◽

2010 ◽

Vol 168-169 ◽

pp. 529-532 ◽

Cited By ~ 2

Author(s):

Yu.V. Knyazev ◽

Y.I. Kuz’min ◽

A.V. Lukoyanov ◽

Anatoly G. Kuchin

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Optical Conductivity ◽

Theoretical Calculations ◽

Generalized Gradient ◽

Broad Absorption ◽

Generalized Gradient Approximation ◽

Electron Transitions ◽

Intermetallic System ◽

Conductivity Spectra

Optical properties of the LaNi5-xCux (x = 0, 0.6, 1, 1.2) compounds were studied. It was shown that substitution of copper for nickel led to noticeable changes in the optical conductivity spectra. Calculations of the electronic structure of compounds with x = 0, 1, 2 were performed using a generalized gradient approximation. The interband optical conductivity of these intermetallics was calculated. The optical ellipsometrical measurements and theoretical calculations testify to the appearance of a broad absorption structure associated with the Cu 3d  Ni 3d electron transitions and increasing with the growth of copper content.

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Band Structure and Optical Properties of CuInSe2

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.894.254 ◽

2014 ◽

Vol 894 ◽

pp. 254-258

Author(s):

Rong Zhen Chen ◽

Clas Persson

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

Coupling Effect ◽

Full Potential ◽

Spin Orbit Coupling ◽

Generalized Gradient ◽

Augmented Plane Wave ◽

Generalized Gradient Approximation ◽

Linearized Augmented Plane Wave ◽

Good Agreement

In this work, the electronic structure and dielectric function of chalcopyrite CuInSe2 are presented. The results are based on the full-potential linearized augmented plane wave (FPLAPW) method using the generalized gradient approximation (GGA) plus an onsite Coulomb interaction U of the Cu d states. The dielectric constant, absorption coefficient and refractive index are explored by means of optical response. The spin-orbit coupling effect is considered for the calculations of electronic structure and optical properties. We find that the results based on our calculation method have good agreement compared with experimental and other earlier simulations results.

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Electronic structure and Thermoelectric Properties of Hybrid Organic-Inorganic Perovskites [NH3-(CH2)3-COOH]2CdCl4

Фізика і хімія твердого тіла ◽

10.15330/pcss.22.4.750-755 ◽

2021 ◽

Vol 22 (4) ◽

pp. 750-755

Author(s):

Elmustafa Ouaaka ◽

Said Kassou ◽

Mahmoud Ettakni ◽

Salaheddine Sayouri ◽

Ahmed Khmou ◽

...

Keyword(s):

Thermal Conductivity ◽

Electronic Structure ◽

Figure Of Merit ◽

First Principle ◽

Generalized Gradient ◽

Principle Calculation ◽

First Principle Calculation ◽

Generalized Gradient Approximation ◽

Thermoelectric Characteristic ◽

Good Agreement

In this work, we conducted the first principle calculation of electronic structure and transport properties of [NH3-(CH2)3-COOH]2CdCl4 (Acid-Cd). The generalized gradient approximation is used in structural optimization and electronic structure. The theoretical band gap value found is in good agreement with experimental. Electronic thermal conductivity, electrical conductivity, Seebeck coefficient (S) and figure of merit (ZT) have been calculated using semi-local Boltzmann theory to predict the thermoelectric characteristic of the studied materials.

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