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

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.

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Ab initio calculations of structural, elastic, electronic and thermodynamic properties of the cerium filled skutterudite CeRu4P12 under the effect of pressure

Materials Science-Poland ◽

10.1515/msp-2015-0119 ◽

2015 ◽

Vol 33 (4) ◽

pp. 699-708 ◽

Cited By ~ 4

Author(s):

Mokhtar Berrahal ◽

Mohammed Ameri ◽

Y. Al-Douri ◽

U. Hashim ◽

Dinesh Varshney ◽

...

Keyword(s):

Thermodynamic Properties ◽

Bulk Modulus ◽

Density Functional ◽

Debye Model ◽

Lattice Parameter ◽

Full Potential ◽

Generalized Gradient ◽

Filled Skutterudite ◽

Effect Of Pressure ◽

Lmto Method

AbstractThe paper presents an investigation on crystalline, elastic and electronic structure in addition to the thermodynamic properties for a CeRu4P12 filled skutterudite device by using the full-potential linear muffin-tin orbital (FP-LMTO) method within the generalized gradient approximations (GGA) in the frame of density functional theory (DFT). For this purpose, the structural properties, such as the equilibrium lattice parameter, bulk modulus and pressure derivatives of the bulk modulus, were computed. By using the total energy variation as a function of strain we have determined the independent elastic constants and their pressure dependence. Additionally, the effect of pressure P and temperature T on the lattice parameters, bulk modulus, thermal expansion coefficient, Debye temperature and the heat capacity for CeRu4P12 compound were investigated taking into consideration the quasi-harmonic Debye model.

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Structural, electronic and elastic properties of the B2-ScM (M =Au, Hg and Tl) intermetallic compounds: Ab initio calculations

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684115500207 ◽

2015 ◽

Vol 04 (04) ◽

pp. 1550020

Author(s):

Ahmad A. Mousa ◽

Jamil M. Khalifeh

Keyword(s):

Mechanical Properties ◽

Bulk Modulus ◽

Intermetallic Compounds ◽

Elastic Constants ◽

Density Functional ◽

Electronic Band Structure ◽

Local Density ◽

Full Potential ◽

Generalized Gradient ◽

Electronic Band

Structural, electronic, elastic and mechanical properties of ScM (M[Formula: see text][Formula: see text][Formula: see text]Au, Hg and Tl) intermetallic compounds are studied using the full potential-linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT), within the generalized gradient approximation (GGA) and the local density approximation (LDA) to the exchange-correlation approximation energy as implemented in the Wien2k code. The ground state properties including lattice parameters, bulk modulus and elastic constants were all computed and compared with the available previous theoretical and experimental results. The lattice constant was found to increase in contrast to the bulk modulus which was found to decrease with every substitution of the cation (M) starting from Au till Tl in ScM. Both the electronic band structure and density-of-states (DOS) calculations show that these compounds possess metallic properties. The calculated elastic constants ([Formula: see text], [Formula: see text] and [Formula: see text] confirmed the elastic stability of the ScM compounds in the B2-phase. The mechanical properties and ductile behaviors of these compounds are also predicted based on the calculated elastic constants.

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First-Principles Study of Structural, Electronic, Optical and Elastic Properties of Cadmium Based Fluoro-Perovskite MCdF3 (M= Rb, Tl)

Solid State Phenomena ◽

10.4028/www.scientific.net/ssp.297.173 ◽

2019 ◽

Vol 297 ◽

pp. 173-186 ◽

Cited By ~ 1

Author(s):

Abderrahmane Cheriet ◽

Brahim Lagoun ◽

Mohamed Halit ◽

Mourad Zaabat ◽

Chadli Abdelhakim ◽

...

Keyword(s):

Bulk Modulus ◽

Density Functional ◽

Elastic Anisotropy ◽

Local Density ◽

Poisson Ratio ◽

Exchange Potential ◽

Full Potential ◽

Generalized Gradient ◽

Pressure Derivative ◽

Conduction Bands

This paper presents a theoretical study using the full potential linearized augmented plane wave approach (FP-LAPW) based on the density functional theory (DFT) to predict the structural and electronic properties of RbCdF3 and TlCdF3 compounds. The exchange-correlation potential is treated by the local density approximation (LDA), generalized gradient approximation (GGA) and modified Beck-Johnson exchange potential (mBJ). The calculated structural properties such as the equilibrium lattice parameter, the bulk modulus and its pressure derivative are in good agreement with the available data. The obtained results for the band structure and the density of states (DOS) show that the RbCdF3 (TlCdF3) compound have an indirect band gap of 6.77 and 3.07 eV (5.70 and 3.66 eV) with TB-mBJ and WC method respectively. From the electronic transition from valence conduction bands to conduction bands the optical properties were calculated. The elastic constants were calculated using the energy deformation relationship, from these constants the other mechanical properties such as bulk modulus, shear modulus, Young modulus and Poisson ratio were calculate and comment. Lastly, the elastic anisotropy was discussed.

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

Journal of Nano Research ◽

10.4028/www.scientific.net/jnanor.5.25 ◽

2009 ◽

Vol 5 ◽

pp. 25-30 ◽

Cited By ~ 8

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.

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Ab initio study of structural, mechanical, thermal and electronic properties of perovskites Sr(Li,Pd)H3

International Journal of Modern Physics B ◽

10.1142/s021797921650003x ◽

2016 ◽

Vol 30 (04) ◽

pp. 1650003 ◽

Cited By ~ 2

Author(s):

S. Benlamari ◽

S. Amara Korba ◽

S. Lakel ◽

H. Meradji ◽

S. Ghemid ◽

...

Keyword(s):

Bulk Modulus ◽

Electronic Properties ◽

Elastic Constants ◽

Density Functional ◽

Electronic Band Structure ◽

Local Density ◽

Velocity Variation ◽

Full Potential ◽

Generalized Gradient ◽

Electronic Band

The structural, elastic, thermal and electronic properties of perovskite hydrides SrLiH3 and SrPdH3 have been investigated using the all-electron full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). For the exchange-correlation potential, local-density approximation (LDA) and generalized gradient approximation (GGA) have been used to calculate theoretical lattice parameters, bulk modulus, and its pressure derivative. The present results are in good agreement with available theoretical and experimental data. The three independent elastic constants [Formula: see text], [Formula: see text] and [Formula: see text] are also reported. From electronic band structure and density of states (DOSs), it is found that SrLiH3 is an insulator characterized by an indirect gap of 3.48 eV, while SrPdH3 is metallic with a calculated DOSs at Fermi energy of 0.745 states/eV-unit cell. Poisson’s ratio [Formula: see text], Young’s modulus (E), shear modulus (G), anisotropy factor (A), average sound velocities [Formula: see text] and density [Formula: see text] of these compounds are also estimated for the first time. The Debye temperature is deduced from the average sound velocity. Variation of elastic constants and bulk modulus of these compounds as a function of pressure is also reported. Pressure and thermal effects on some macroscopic properties are predicted using the quasi-harmonic Debye model.

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Electronic structures, elastic, magnetic properties and half-metallicity in PtONa3 anti-perovskite

Modern Physics Letters B ◽

10.1142/s0217984919503627 ◽

2019 ◽

Vol 33 (29) ◽

pp. 1950362 ◽

Cited By ~ 1

Author(s):

Oum Elkheir Youb ◽

Zoubir Aziz ◽

Feyza Zahira Meghoufel ◽

Bouadjemi Boubdellah ◽

Djoher Chenine ◽

...

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Full Potential ◽

Generalized Gradient ◽

Half Metallicity ◽

Metallic Behavior ◽

Functional Theory ◽

The Density Functional Theory ◽

Spin Polarized ◽

Linearized Augmented Plane Wave

The structural, elastic, electronic and magnetic properties of the cubic [Formula: see text] anti-perovskite are investigated by means of the full-potential linearized augmented plane wave (FP-LAPW) method based on the density functional theory (DFT). We have used three approximations: the generalized gradient (GGA), the GGA+[Formula: see text][Formula: see text], where [Formula: see text] is on-site Coulomb interaction correction, and the modified Becke–Johnson (mBJ-GGA). The elastic constants [Formula: see text] show that our compounds are ductile and anisotropic. The results obtained for the spin-polarized band structure and the density of states show a half-metallic behavior for the compounds using the GGA, GGA+[Formula: see text][Formula: see text] and mBJ-GGA approaches. These results make [Formula: see text] a promising candidate for spintronics applications.

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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

MRS Proceedings ◽

10.1557/proc-639-g11.46 ◽

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%.

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

International Journal of Computational Materials Science and Engineering ◽

10.1142/s2047684119500064 ◽

2019 ◽

Vol 08 (02) ◽

pp. 1950006 ◽

Cited By ~ 1

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.

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

MRS Proceedings ◽

10.1557/opl.2016.62 ◽

2016 ◽

Vol 1816 ◽

Cited By ~ 1

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.

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Theoretical investigations of the structural, electronic and optical properties of Hg1−xCdxS alloys

Modern Physics Letters B ◽

10.1142/s0217984916501736 ◽

2016 ◽

Vol 30 (11) ◽

pp. 1650173 ◽

Cited By ~ 3

Author(s):

S. Al-Rajoub ◽

B. Hamad

Keyword(s):

Optical Properties ◽

Density Functional ◽

Local Density ◽

Ternary Alloys ◽

Full Potential ◽

Generalized Gradient ◽

Metallic Behavior ◽

Electronic And Optical Properties ◽

Lattice Constants ◽

Theoretical Investigations

The structural, electronic and optical properties of mercury cadmium sulfide (Hg[Formula: see text]Cd[Formula: see text]S) alloys with [Formula: see text] = 0.0, 0.25, 0.5, 0.75 are studied using density functional theory (DFT) within full-potential linearized augmented plane wave (FPLAPW) method. We used the local density approximation (LDA), the generalized gradient approximation (GGA), Hubbard-corrected functionals (GGA/LDA[Formula: see text]+[Formula: see text][Formula: see text]) and the modified Becke–Johnson (LDA/GGA)-mjb hybrid potentials to treat the exchange-correlation functional [Formula: see text]. We found that LDA functional predicts better lattice constants than GGA functional. Mercury sulfide (HgS) binary alloy was found to exhibit a semi-metallic behavior using all functional with an inverted band gap close to the experimental value. However, the hybrid functionals were more successful than LDA and GGA functionals to predict the correct electronic structure of Hg[Formula: see text]Cd[Formula: see text]S ternary alloys. The results of the electronic and optical band gaps are consistent for Hg[Formula: see text]Cd[Formula: see text]S ternary alloys.

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