scholarly journals Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange–Correlation Energy Functionals

2011 ◽  
Vol 80 (8) ◽  
pp. 084603
Author(s):  
Shugo Suzuki ◽  
Hidehisa Ohta ◽  
Takumi Komatsu ◽  
Sho Yasuda
Keyword(s):  
Electronic Properties ◽  
Correlation Energy ◽  
Energy Functionals ◽  
Exchange Correlation ◽  
Structural And Electronic Properties

scholarly journals Structural and Electronic Properties of Orthorhombic Phase Bi2Se3 Based On First-Principles Study

2019 ◽  
Vol 16 (2) ◽  
pp. 77 ◽  
Author(s):  
Muhammad Zamir Mohyedin ◽  
Afiq Radzwan ◽  
Mohammad Fariz Mohamad Taib ◽  
Rosnah Zakaria ◽  
Nor Kartini Jaafar ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Computer Code ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Percentage Difference ◽  
Structural And Electronic Properties

Bi2Se3 is one of the promising materials in thermoelectric devices and very useful out of environmental concern due to its efficiency to perform at room temperature. Based on the first-principles calculation of density functional theory (DFT) by using CASTEP computer code, structural and electronic properties of Bi2Se3 were investigated. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalized gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. It was found that the results are consistent with previous works of theoretical study with small percentage difference. LDA exchange-correlation functional method is more accurate and have a better agreement than GGA-PBE to describe the structural properties of Bi2Se3 which consist of lattice parameters. LDA functional also shown more accurate electronic structure of Bi2Se3 that consist of band structure and density of states (DOS) which consistent with most previous theoretical works with small percentage difference. This study proves the reliability of CASTEP computer code and show LDA exchange-correlation functional is more accurate in describing the nature of Bi2Se3 compared to the other functionals.

A LCAO-OO Approach to the Calculation of Electronic Properties of Materials

1997 ◽  
Vol 491 ◽  
Author(s):  
P. Pou ◽  
R. Perez ◽  
J. Ortega ◽  
F. Flores
Keyword(s):  
Electronic Properties ◽  
Correlation Energy ◽  
Many Body ◽  
New Approach ◽  
Exchange Correlation ◽  
Orbital Basis ◽  
Properties Of Materials ◽  
Many Body Effects ◽  
Simple Molecules

ABSTRACTWe present a selfconsistent LCAO approach for describing the electronic properties of materials. This method introduces many-body effects by means of a new approach, whereby a local orbital potential is defined by calculating the exchange-correlation energy as a function of the different orbital occupancies. A LCAO-pseudopotential is also introduced, keeping all the calculations within the context of the local orbital basis. We have applied the method to the calculation of simple molecules and crystals, in both cases we find results that confirm the validity of our approach.

Influence of exchange-correlation functional on the structural and electronic properties of periodic structures with transition metal atoms

Doklady BGUIR ◽  
2022 ◽  
Vol 19 (8) ◽  
pp. 87-91
Author(s):  
M. S. Baranava
Keyword(s):  
Transition Metal ◽  
Band Gap ◽  
Electronic Properties ◽  
Periodic Structures ◽  
Fundamental Property ◽  
Lattice Constants ◽  
Exchange Correlation ◽  
Transition Metal Atoms ◽  
Structural And Electronic Properties ◽  
Functional Classes

The influence of the exchange-correlation functional on the crystal fundamental property calculation is shown. CrGeTe3, compound with transition metals, was used for the simulation of structural and electronic properties. The calculations were carried out using such functional classes as LDA and GGA. It has been shown that LDA exhibits 0.4 % and 5.2 % overestimations of the lattice constants for a and c, respectively. GGA (OR) overestimates a by 0.58 % and underestimates c by 4 %. The influence of the Hubbard correction on the band gap was also investigated. If Ueff is applied to the d-electrons, then the band gap will decrease. This is due to the hybridization of the p-electrons of the chalcogen and the d-electrons of the transition metal. Thus, GGA demonstrates better agreement with the experiment. The convergence of the calculation of the total energy with a change in the k-points and the cutoff energy were also investigated.

scholarly journals Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

2017 ◽  
pp. 100-103
Author(s):  
K. Neupane ◽  
R. K. Thapa
Keyword(s):  
Electronic Properties ◽  
First Principles Calculation ◽  
Exchange Potential ◽  
Full Potential ◽  
Pressure Derivative ◽  
Augmented Plane Wave ◽  
Exchange Correlation ◽  
Equilibrium Lattice Constant ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

To study the structural and electronic properties of cubical perovskite KCaF3, the first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied. The exchange correlation effects are included through the GGA exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in agreement with the published results of other authors. From our study we have found that the band gap of KCaF3 is 6.4 eV which is the indication of insulating behavior.The Himalayan Physics Vol. 6 & 7, April 2017 (100-103)

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