Elastic properties and electronic structure of the Ni3Sb (cF16) intermetallic

2016 ◽  
Vol 1816 ◽  
Author(s):  
Críspulo E. Deluque ◽  
Susana B. Ramos ◽  
Armando J. Fernández
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Degrees Of Freedom ◽  
Local Density ◽  
Structural Parameters ◽  
Plane Waves ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Density ◽  
Local Density Approximations

ABSTRACTThe possibilities of Ni as contact material in electronic applications has motivated the interest on the intermetallic phases of the Ni-Sb system, in relation to their use in lead free micro-soldering processes. In this work, a detailed theoretical study of the cohesive and thermodynamic properties of the compound Ni3Sb in the (cF16) Fm-3m structure is reported. To this aim, the Full Potential Linearized Augmented Plane Waves method, within the framework of the Density Functional Theory and both Generalized Gradient and Local Density approximations, has been applied. The structural parameters, cohesive and elastic properties of this compound and its constituent elements have been determined. In particular, the equilibrium structural properties are determined through the minimization of the energy, including the full relaxation of the internal degrees of freedom of the cell. It is shown that the calculated properties agree well with the available experimental data. Moreover, various contributions to the electronic density of sates are studied. On this basis, a discussion is presented of the bonding characteristics of this compound, in the framework of the current ideas about cohesion in p-d bonded intermetallics.

Investigation of the structural, electronic, elastic and thermodynamic properties of Curium Monopnictides: An ab initio study

2017 ◽  
Vol 31 (30) ◽  
pp. 1750226 ◽  
Author(s):  
H. Baaziz ◽  
Dj. Guendouz ◽  
Z. Charifi ◽  
S. Akbudak ◽  
G. Uğur ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
Bulk Modulus ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Structural Phase ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Spin Polarized

The structural, electronic, elastic and thermodynamic properties of Curium Monopnictides CmX (X = N, P, As, Sb and Bi) are investigated using first-principles calculations based on the density functional theory (DFT) and full potential linearized augmented plane wave (FP-LAPW) method under ambient condition and high pressure. The exchange-correlation term is treated using two approximations spin-polarized local density approximation (LSDA) and spin-polarized generalized gradient approximation generalized (GGA). The structural parameters such as the equilibrium lattice parameters, bulk modulus and the total energies are calculated in two phases: namely NaCl (B1) and CsCl (B2). The obtained results are compared with the previous theoretical and experimental results. A structural phase transition from B1 phase to B2 phase for Curium pnictides has been obtained. The highest transition pressure is 122 GPa for CmN and the lowest one is 10.0 GPa for CmBi compound. The electronic properties show that these materials exhibit half-metallic behavior in both phases. The magnetic moment is found to be around 7.0 [Formula: see text]B. The mechanical properties of CmX (X = N, P, As, Sb and Bi) are predicted from the calculated elastic constants. Our calculated results are in good agreement with the theoretical results in literature. The effect of pressure and temperature on the thermodynamic properties like the cell volume, bulk modulus and the specific heats C[Formula: see text] and C[Formula: see text], the entropy [Formula: see text] and the Grüneisen parameter [Formula: see text] have been foreseen at expanded pressure and temperature ranges.

Density Functional Study of the Structural Properties of Copper Iodide: LDA vs GGA Calculations

2009 ◽  
Vol 5 ◽  
pp. 25-30 ◽  
Author(s):  
Heribert Hernández-Cocoletzi ◽  
Gregorio H. Cocoletzi ◽  
J.F. Rivas-Silva ◽  
A. Flores ◽  
Noboru Takeuchi
Keyword(s):  
Structural Properties ◽  
Ground State ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
External Pressure ◽  
Functional Study ◽  
Full Potential ◽  
Copper Iodide ◽  
Generalized Gradient

We have performed first principles total energy calculations to investigate the structural properties of copper iodide (CuI) in its sodium chloride, cesium chloride, zincblende and wurtzite structures. Calculations are done using the density functional theory. We employ the full potential linearized augmented plane wave method as implemented in the wien2k code. The exchange and correlation potential energies are treated in the generalized gradient approximation (GGA), and the local density approximation (LDA). Optical absorption experiments and x-ray diffraction measurements have shown that zincblende is the ground state of CuI. Our calculations find that in the GGA formalism wurtzite and zincblende have similar total energies, while in the LDA formalism the lowest minimum corresponds to zincblende. Results show that the energy difference between the wurtzite and the zincblende structures, as calculated within the GGA formalism is 2 meV, and within the LDA formalism, is 31 meV. These results may suggest a coexistence of both wurtzite and zincblende structures in the ground state of CuI. Structural parameters are correctly reproduced by the GGA calculations. We obtain that under the application of external pressure the atomic configuration may transform into the NaCl structure. At higher pressures it is possible to have a phase transition to the CsCl geometry.

scholarly journals Structural, electronic, and elastic properties of Tetragonal Sr0.5Be0.5TiO3: Ab-initio calculation.

2021 ◽  
Vol 67 (2 Mar-Apr) ◽  
pp. 299
Author(s):  
M. Tedjani
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Local Density ◽  
Partial Density ◽  
Full Potential ◽  
Generalized Gradient ◽  
Functional Theory ◽  
The Stability ◽  
First Time ◽  
Linearized Augmented Plane Wave

In this theoretical study, we presents  for the first time, to the best of our knowledge, the structural, electronic and elastic properties of perovskite Sr0.5Be0.5TiO3 type structure (Tetragonal), P4/mmm, space group, 123.using full potential linearized augmented plane wave (FP-LAPW) method on the basis of density functional theory (DFT) integrated in the Wien2k code . The generalized gradient approximation (GGA-PBEsol) and local density approximation has been used for the exchange correlation potential .The electronic properties represented by the band structure (BS) and DOS as well as the (PDOS) partial density of states, allowed to obtain  semiconductor compound, which have been calculated with mBJ approximation. The elastic constants were reported and we verified the stability conditions of our materials elastically. These theoretical results open the way for experimental and other theoretical studies of this compound.

FIRST-PRINCIPLES STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ALKALI METAL CHALCOGENIDES: M2CH [M: LI, NA, K, RB; CH: O, S, SE, TE]

2011 ◽  
Vol 25 (29) ◽  
pp. 3911-3925 ◽  
Author(s):  
S. M. ALAY-E-ABBAS ◽  
N. SABIR ◽  
Y. SAEED ◽  
A. SHAUKAT
Keyword(s):  
Alkali Metal ◽  
Electronic Properties ◽  
Structural Properties ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Metal Chalcogenides ◽  
Generalized Gradient ◽  
Electronic Density ◽  
Electronic Band

Ground-state structural properties of alkali metal selenides and tellurides (M2X) [M: Li, Na, K, Rb; X: Se, Te] have been studied in the framework of density functional theory for the first time using local density approximation, Perdew–Burke–Ernzerhof generalized gradient approximation (GGA) and Wu–Cohen (WC) GGA parameterization schemes. Also structural properties of alkali metal oxides and sulfides (M2X) [M: Li, Na, K, Rb; X: O, S] have been reinvestigated using WC GGA. Electronic band structures of alkali metal chalcogenide compounds have been calculated using the aforementioned schemes as well as the modified GGA proposed by Engel and Vosko. The calculated structural parameters for all 16 materials have been compared with earlier theoretical and experimental results, and certain trends are discussed. Furthermore, electronic density of states for these compounds has also been presented herein and behavior in electronic properties analyzed. Li, K and Rb chalcogenides have been found to have indirect bandgap, whereas Na chalcogenides appear to have direct bandgap.

A Comparative Study of the Influence of the Local Density Approximation and the Generalized Gradient Approximation on the Calculated Properties of the III-Nitride (110) Surfaces

2000 ◽  
Vol 639 ◽  
Author(s):  
H. W. Leite Alves ◽  
J. L. A. Alves ◽  
R. A. Nogueira ◽  
J. R. Leite
Keyword(s):  
Local Density Approximation ◽  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Full Potential ◽  
Density Approximation ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
The Density Functional Theory ◽  
Supercell Model

ABSTRACTWe present a systematic theoretical study of several III-nitride (110) surfaces based on accurate parameter-free, self-consistent total energy and force calculations using the density functional theory, the local density approximation (LDA), as parametrized by Perdew and Zunger, and the generalized gradient approximation (GGA), as proposed by Perdew, Burke, and Ernzerhof, for the exchange-correlation term; we use the Full Potential Linear Augmented Plane Wave (FPLAPW) approach (WIEN-97 code) associated with the slab supercell model to simulate the (110) surface. We studied BN, AlN, GaN, InN and compared the theoretical results as related to the use of the LDA and the GGA. We conclude that although the results for both approximations are similar, differences in structural parameters may be as large as 10%.

scholarly journals Optimizing Configurations for Determining the Electromagnetic Properties of CsFeF3, NaFeF3, and RbFeF3 Fluorides: GGA vs GGA+U and TB-mBj Approaches

2020 ◽  
Vol 62 (1) ◽  
pp. 71-94
Author(s):  
Filalli Sihem ◽  
Hamdad Noura
Keyword(s):  
Density Functional ◽  
Electronic Band Structure ◽  
Structural Parameters ◽  
Magnetic Moments ◽  
Plane Waves ◽  
Electromagnetic Properties ◽  
Full Potential ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Covalent Interaction

AbstractThe structural, electronic and magnetic properties of (Cubic Pm-3m, Hexagonal-4H, orthorhombic Pnma, and orthorhombic Pbnm) phases of AFeF3 Fluorides (A = Cs, Na, and Rb) are reported theoretically using full potential linearized augmented plane waves method within the density functional theory (DFT). Using different exchange–correlation approximations including the generalized gradient approximation (PBE-GGA, WC-GGA, and PBEsol-GGA), also (GGA) with Hubbard potential (GGA + U) and The modified Becke Johnson potential (mBJ), we carried to determine various physical properties. The Calculations revealing that the estimated structural parameters are reliable with the experimentally reported data. Magnetically all these intermetallics are Ferromagnetic (FM). The ground-state energy of different magnetic phases studied showed that the magnetic moments are evaluated per atom, and overestimated by (GGA+U). Transfer charge reveals a strong covalent interaction between Fe-Fe atoms. Their electronic band structure and density of states indicate insulator behavior.

Electronic and Elastic Properties of TlX (X = N, P, As and Sb) in Zinc-Blende Structure

2019 ◽  
Vol 297 ◽  
pp. 82-94
Author(s):  
Amira El Hassasna ◽  
Abderrachid Bechiri
Keyword(s):  
Elastic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Lattice Parameter ◽  
Full Potential ◽  
Generalized Gradient ◽  
Plane Wave Method ◽  
Zinc Blende ◽  
Linearized Augmented Plane Wave

In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used. Furthermore, the modified Backe-Johnson (mBJ) potential has been utilized for the calculation of the energy gap. The present results are compared with other available theoretical values obtained.

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.

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.

Ferrimagnetic Half-Metallicity of the New Quaternary Heusler Alloy CoCrScIn: FP-LAPW Method

SPIN ◽  
2021 ◽  
Vol 11 (02) ◽  
pp. 2150017
Author(s):  
Halima Hamada ◽  
Keltouma Boudia ◽  
Friha Khelfaoui ◽  
Kadda Amara ◽  
Toufik Nouri ◽  
...  
Keyword(s):  
Magnetic Moment ◽  
Density Functional ◽  
Structural Parameters ◽  
Magnetic Transition ◽  
Plane Waves ◽  
Full Potential ◽  
Half Metallicity ◽  
Metallic Behavior ◽  
Magnetic Transition Temperature ◽  
Half Metallic

The structural, electronic, elastic and magnetic properties of CoCrScIn were investigated using first principle calculations with applying the full-potential linearized augmented plane waves (FP-LAPW) method, based totally on the density functional theory (DFT). After evaluating the results, the calculated structural parameters reveal that CoCrScIn compound is stable in its ferrimagnetic configuration of the type-III structure. The mechanical properties show its brittle and stiffer behavior. The formation energy value showed that CoCrScIn can be experimentally synthesized. Additionally, the obtained band structures and density of states (DOS) reflect the half-metallic behavior of CoCrScIn, with an indirect bandgap of 0.43[Formula: see text]eV. The total magnetic moment of 3[Formula: see text][Formula: see text] and half-metallic ferrimagnetic state are maintained in the range 5.73–6,79 Å. The magnetic moment especially issues from the Cr-[Formula: see text] and Co-[Formula: see text] spin-polarizations. Furthermore, the calculations of Curie temperature reveal that CoCrScIn has high magnetic transition temperature of 836.7[Formula: see text]K.

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