First principle study of the structural and electronic properties of Nihonium

MRS Advances ◽  
2020 ◽  
Vol 5 (23-24) ◽  
pp. 1175-1183
Author(s):  
Samuel A. Atarah ◽  
Martin N . H. Egblewogbe ◽  
Gebreyesus. G Hagoss
Keyword(s):  
Periodic Table ◽  
Density Functional ◽  
Local Density ◽  
Computational Study ◽  
Close Packing ◽  
Generalized Gradient ◽  
Packing Structure ◽  
Structural And Electronic Properties ◽  
Unit Cells ◽  
Total Energies

AbstractNihonium, Nh, is one of the newly synthesized elements. It has a high atomic number of 113, putting it in the same group as thallium, Tl. The properties of this element are largely unknown, and it is of interest to assess its (hypothetical) properties in the solid state. Elements in the same group of the periodic table as Nh are known to form binary and even tertiary compounds that have important semiconductor properties. This also makes studies on Nh attractive. We performed an ab initio computational study of its electronic structure adopting the local density and generalized gradient approximations for the exchange-correlation potential. The energy band diagrams, the total energies per volume of unit cells and density of states of Nh were compared to the known experimental and theoretical properties of elemental Tl , which lies in the same column above Nh in the periodic table. Within the limits of density-functional theory, it was found that solid Nh is expected to be a metal that is most stable in a hexagonal close packing structure.

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.

scholarly journals A study on structural and electronic properties of GaAs1-xNx and GaAs1-xBix alloys

2016 ◽  
Vol 4 (1) ◽  
pp. 6
Author(s):  
Metin Aslan ◽  
Battal Gazi Yalcin
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Local Density ◽  
Nitrogen Concentration ◽  
Potential Method ◽  
Generalized Gradient ◽  
Wide Range ◽  
Structural And Electronic Properties ◽  
Semiconductor Alloy ◽  
Ternary Semiconductor

<p>We have performed first principles method to investigate structural and electronic properties of GaAs<sub>1-x</sub>N<sub>x</sub> and GaAs<sub>1-x</sub>Bi<sub>x</sub> ternary semiconductor alloy using Density Functional Theory and pseudo potential method within the Generalized Gradient Approximations and Local Density Approximation. The Zinc-Blende phase is found stable for GaAsN and GaAsBi alloys. In this study we investigate the both bowing parameters changing with Bismuth concentration in GaAsBi and Nitrogen concentration in GaAsN alloys. By using the bowing parameter of GaAsBi and GaAsN alloys we obtained the bandgap energies for all x concentrations (0 &lt; x &lt; 1) and lattice constant of both alloys which are important for wide range device application. For studied materials, lattice parameters and band gap energies are compared with available theoretical and experimental works.</p>

First Principles Calculations to Describe Zirconia Pseudopolymorphs

1997 ◽  
Vol 492 ◽  
Author(s):  
G. Jomard ◽  
T. Petit ◽  
L. Magaud ◽  
A. Pasturel
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Local Density ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Pseudopotential Theory ◽  
Structural And Electronic Properties ◽  
Gradient Corrections ◽  
Made In

ABSTRACTThe structural and electronic properties of four different structures of zirconia (ZrO2) are studied using ab initio total energy calculations. The calculations are made in the framework of density functional (DFT) and pseudopotential theory. We compare results given within the LDA (Local Density Approximation) and including Generalized Gradient Corrections (GGCs) in the Perdew Wang and Perdew Becke formalisms. We present results for pure and defective zirconia (oxygen vacancies and Zr substitution by Fe) showing the effects of such point defects on tne relative structural stabilities of the different pseudopolymorphs.

Density functional study of the structural and phase transition of silver halides: LDA versus GGA calculations

2019 ◽  
Vol 08 (02) ◽  
pp. 1950006 ◽  
Author(s):  
H. Rekab Djabri ◽  
R. Yagoub ◽  
S. Bahlouli ◽  
S. Amari ◽  
S. Louhibi Fasla
Keyword(s):  
Phase Transition ◽  
Density Functional ◽  
Local Density ◽  
Structural Phase ◽  
Lattice Parameter ◽  
Functional Study ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Structural And Electronic Properties

This paper deals with the theoretical calculation of structural and electronic, properties of AgBr and AgCl compounds using density functional theory within generalized-gradient (GGA) approximation and local density approximation (LDA). We employ the full potential linear muffin-tin orbitals (FP-LMTO) as implemented in the Lmtart code. We have used to examine structure parameter in eight different structures such as in NaCl (B1), CsCl (B2), ZB (B3), NiAs (B8), PbO (B10), Wurtzite (B4), HCP (A3) [Formula: see text]Sn (A5) structures. The equilibrium lattice parameter, bulk modulus and its pressure derivative were presented for all calculated phases. The calculated ground state properties are in good agreement with available experimental and theoretical results. A pressure induced structural phase transition from NaCl (B1) to HCP (A3) phases at 37.66 and 18.11[Formula: see text]GPa for AgBr and AgCl, respectively, and from NaCl to CsCl phase in AgBr and AgCl at 90.55 and 24.4[Formula: see text]GPa, respectively, is also predicted. Furthermore, the band structures are computed. Our results are compared to other theoretical and experimental works, and excellent agreement is obtained.

scholarly journals Comparative study of the structural and electronic properties of orthorhombic CH3NH3PbI3 hybrid perovskite for solar cell applications

2021 ◽  
Vol 40 (4) ◽  
pp. 616-622
Author(s):  
T.C. Chibueze
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Local Density ◽  
Total Density ◽  
Generalized Gradient ◽  
Lead Iodide ◽  
Functional Theory ◽  
Hybrid Perovskite ◽  
Structural And Electronic Properties ◽  
Direct Band

The structural and electronic properties of orthorhombic methyl ammonium lead iodide (CH3NH3PbI3 ) were investigated using the first principles density functional theory within the local density approximation (LDA) and the generalized gradient approximation (GGA).The lattice parameters obtained using the GGA were slightly greater than that obtained using the LDA. The total density of states and the electronic structure of the compound show that it is a direct band gap semiconductor. Our results are in agreement with the previous experimental and theoretical results and suggests that orthorhombic CH3NH3PbI3 compound is very promising in photovoltaic energy harvesting.

First principles calculations of structural, electronic and optical properties of InN compound

2015 ◽  
Vol 29 (05) ◽  
pp. 1550028 ◽  
Author(s):  
R. Graine ◽  
R. Chemam ◽  
F. Z. Gasmi ◽  
R. Nouri ◽  
H. Meradji ◽  
...  
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Density Functional ◽  
Local Density ◽  
Indium Nitride ◽  
Alternative Form ◽  
Full Potential ◽  
Generalized Gradient ◽  
Pressure Derivative ◽  
Electronic And Optical Properties

We carried out ab initio calculations of structural, electronic and optical properties of Indium nitride ( InN ) compound in both zinc blende and wurtzite phases, using the full-potential linearized augmented plane wave method (FP-LAPW), within the framework of density functional theory (DFT). For the exchange and correlation potential, local density approximation (LDA) and generalized gradient approximation (GGA) were used. Moreover, the alternative form of GGA proposed by Engel and Vosko (EV-GGA) and modified Becke–Johnson schemes (mBJ) were also applied for band structure calculations. Ground state properties such as lattice parameter, bulk modulus and its pressure derivative are calculated. Results obtained for band structure of these compounds have been compared with experimental results as well as other first principle computations. Our results show good agreement with the available data. The calculated band structure shows a direct band gap Γ → Γ. In the optical properties section, several optical quantities are investigated; in particular we have deduced the interband transitions from the imaginary part of the dielectric function.

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.

Structural, elastic and thermodynamic properties of A15-type compounds V3X (X = Ir, Pt and Au) from first-principles calculations

2016 ◽  
Vol 30 (35) ◽  
pp. 1650414 ◽  
Author(s):  
Mingliang Wang ◽  
Zhe Chen ◽  
Dong Chen ◽  
Cunjuan Xia ◽  
Yi Wu
Keyword(s):  
Thermodynamic Properties ◽  
Debye Temperature ◽  
First Principles ◽  
Density Functional ◽  
Coefficient Of Thermal Expansion ◽  
Local Density ◽  
Debye Model ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Experimental Values

The structural, elastic and thermodynamic properties of the A15 structure V3Ir, V3Pt and V3Au were studied using first-principles calculations based on the density functional theory (DFT) within generalized gradient approximation (GGA) and local density approximation (LDA) methods. The results have shown that both GGA and LDA methods can process the structural optimization in good agreement with the available experimental parameters in the compounds. Furthermore, the elastic properties and Debye temperatures estimated by LDA method are typically larger than the GGA methods. However, the GGA methods can make better prediction with the experimental values of Debye temperature in V3Ir, V3Pt and V3Au, signifying the precision of the calculating work. Based on the E–V data derived from the GGA method, the variations of the Debye temperature, coefficient of thermal expansion and heat capacity under pressure ranging from 0 GPa to 50 GPa and at temperature ranging from 0 K to 1500 K were obtained and analyzed for all compounds using the quasi-harmonic Debye model.

Density Functional Theory Approach for Muon Sites Estimation in Mn3Sn

2021 ◽  
Vol 1028 ◽  
pp. 199-203
Author(s):  
Fiqhri Heda Murdaka ◽  
Edi Suprayoga ◽  
Abdul Muizz Pradipto ◽  
Kohji Nakamura ◽  
Agustinus Agung Nugroho
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Full Potential ◽  
Theory Approach ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Electrostatic Potential Calculation ◽  
A Site ◽  
Linearized Augmented Plane Wave

We report the estimation of muon sites inside Mn3Sn using density functional theory based on the full-potential linearized augmented plane wave (FLAPW) calculation. Our calculation shows that the Perdew–Burke–Ernzerhof (PBE) Generalized-Gradient Approximation (GGA) functional is closer to the experimental structure compared to the von Barth-Hedin Local Density Approximation (LDA)-optimized geometry. The PBE GGA is therefore subsequently used in FLAPW post-calculation for the electrostatic potential calculation to find the local minima position as a guiding strategy for estimating the muon site. Our result reveals at least two muon sites of which one is placed at the center between two Mn-Sn triangular layers (A site) and the other at the trigonal prismatic site of Sn atom (B site). The total energy of Mn3Sn system in the presence of muon at A site or B site are compared and we find that A site is a more favorable site for muon to stop.

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