Structural and Electronic Properties of ScC and NbC: A First Principles Study

2012 ◽  
Vol 194 ◽  
pp. 276-279 ◽  
Author(s):  
Gladys Patricia Abdel Rahim ◽  
Jairo Arbey Rodríguez
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Niobium Carbide ◽  
Full Potential ◽  
Wave Method ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Correlation Potential

We study the structural and electronic properties of scandium carbide ScC and niobium carbide NbC in both the sodium chloride rock salt (NaCl) and wurtzite structures by means of accurate first principles total energy calculations. The calculations were performed employing the full-potential linearized plane wave method (FP-LAPW). We used the generalized gradient approximation (GGA) of Perdew Burke and Ernzerhof for the exchange and correlation potential. Volume optimization and density of states including spin (DOS) of the systems are presented.

Electronic properties of austenite and martensite Fe-9%Mn alloys

Open Physics ◽  
2008 ◽  
Vol 6 (4) ◽  
Author(s):  
Ercan Uçgun ◽  
Hamza Ocak
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Lattice Relaxation ◽  
The Self ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Lattice Constants ◽  
Generalized Gradient Approximation ◽  
Self Consistent

AbstractWe calculate the electronic properties of austenite and martensite Fe-9%Mn alloys using the self consistent full-potential linearized-plane-wave method under the generalized gradient approximation full lattice relaxation. By minimizing total-energy, the lattice constants in their ground states were determined. We discuss the total energy dependence of the volume, and density of states (DOS).

FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF SrLiSb UNDER HIGH PRESSURE

2012 ◽  
Vol 26 (29) ◽  
pp. 1250151
Author(s):  
Z. H. YU ◽  
C. Y. LI ◽  
H. Z. LIU
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Geometry Optimization ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Electronic Phase ◽  
Structural And Electronic Properties

Using the first-principles plane wave pseudopotential method, the structural and electronic properties of intermetallic compound SrLiSb have been studied within generalized gradient approximation in the frame of density functional theory. The calculations of lattice parameters are in well agreement with the available experimental data. The geometry optimization results indicated the compressibility of SrLiSb is anisotropic under high pressure. The energy band structure and density of states of SrLiSb were also calculated, indicating that SrLiSb has an electronic phase transition from direct-gap semiconductor to indirect-gap semiconductor at approximate 8 GPa.

Structural and Electronic Properties of Armchair GaN Nanoribbons with AlN Edges: First-Principles Study

2013 ◽  
Vol 771 ◽  
pp. 101-104
Author(s):  
Xiu Juan Du ◽  
Zheng Chen ◽  
Jing Zhang ◽  
Zhao Rong Ning
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
Band Gaps ◽  
Ribbon Width ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Projector Augmented Wave

Under the generalized gradient approximation (GGA), the structural and electronic properties of armchair GaN nanoribbons with AlN edges have been investigated by using the first-principles projector-augmented wave (PAW) potential within the density function theory (DFT) framework. The results reflect that the band gaps of the armchair GaN nanoribbons (AGaNNRs) are vibrated with the increasing ribbon width. For Al, Ga, H and N atom, the successively increasing electronegativity of 3.04, 2.1, 1.81 and 1.61 causes the successive increase of the charge density. These results are very useful for the applications of the AGaNNRs.

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

First-Principles Studies of the Magnetic Properties of hcp Cr in Cr/Cu(111) and Cr/Ru(0001) Superlattices

2002 ◽  
Vol 721 ◽  
Author(s):  
G. Y. Guo
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Recent Observation ◽  
Theoretical Calculations ◽  
Ferromagnetic State ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Wide Range ◽  
Linearized Augmented Plane Wave

AbstractLatest first-principles density functional theoretical calculations using the generalized gradient approximation and highly accurate all-eleectron full-potential linearized augmented plane wave method, show that bulk hcp Cr would be a paramagnet and that no ferromagnetic state could be stabilized over a wide range of volume [1]. To understand the recent observation of the weakly ferromagnetic state of Cr in hcp Cr/Ru (0001) superlattices [2], the same theoretical calculations have been carried out for the hcp Cr3/Ru7 (0001) and hcp Cr3/fcc Cu6 (111) superlattices. The Cr/Ru superlattice is found to be ferromagnetic with a small magnetic moment of ∼0.31μB/Cr while in contrast, Cr/Cu superlattice is found to be nonmagnetic.

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.

First Principles Calculation on Adsorption of S on Impurity Fe (100)

2012 ◽  
Vol 472-475 ◽  
pp. 1538-1543
Author(s):  
Qiang Luo ◽  
Zhi Zhang ◽  
Qiang Zhang ◽  
Tai He Shi ◽  
Zeng Ling Ran
Keyword(s):  
Electronic Properties ◽  
Density Function ◽  
Molecular Orbital ◽  
Adsorption Energy ◽  
First Principles ◽  
Function Theory ◽  
Density Function Theory ◽  
First Principles Calculation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

Using the first principles method, which is based on the density function theory (DFT), the structures and electronic properties of S atoms are adsorbed on the Fe (100) surface for X(X is Cr, Ni, Mo, C, Mn ,Si,P and S) impurities in Fe, and their molecular orbital and absorption energies were calculated with the generalized gradient approximation. The results show that S adsorbed on H site for Cr, Ni, Mn, C and Mo impurities in Fe is stable but for Si, S and P is B site. The adsorption energy for Ni in impurity Fe is almost nearby for the purity Fe and the effect for Ni in S absorption on Fe (100) surface is very small. In order to prevent S absorption on Fe surface，we can reduce the percentage of Ni.

Ab initio studies of the structural, electronic, and optical properties of quaternary BxAlyGa1–x–yN compounds

2016 ◽  
Vol 71 (2) ◽  
pp. 125-134 ◽  
Author(s):  
M’hamed Larbi ◽  
Rabah Riane ◽  
Samir F. Matar ◽  
Ahmed Abdiche ◽  
Mustapha Djermouni ◽  
...  
Keyword(s):  
Bulk Modulus ◽  
Local Density ◽  
Lattice Parameter ◽  
Band Gaps ◽  
Full Potential ◽  
Generalized Gradient ◽  
Augmented Plane Wave ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
Linearized Augmented Plane Wave

AbstractOriginal first-principles calculations were performed to study the structural and electronic properties of quaternary BxAlyGa1–x–yN compounds, using the non-relativistic full-potential linearized augmented plane wave method as employed in the Wien2k code. For the exchange-correlation potential, local density approximation and generalized gradient approximation have been used to calculate theoretical lattice parameters, bulk modulus, and their pressure derivatives. Non-linear variation with compositions x and y of the lattice parameter, bulk modulus, and direct and indirect band gaps have been found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical values.

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