First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

Belaroussi, Tayeb; Benmessabih, T.; Hamdache, F.; Amrani, B.

doi:10.1016/j.physb.2008.01.047

Cited by 27 publications

(4 citation statements)

References 20 publications

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“…From 0 to 400 K, C V increases exponentially and sharply because of the increment of atomic vibrations. As the temperature rises, the heat capacity values (C V ) demonstrate a progressive approach to the Dulong-Petit limit, which is approximately (124.66 J • mol −1 • K −1 ), which is shared by all solids at high temperatures [63,64]. As the pressure rises, C V decreases.…”

Section: Thermodynamic Propertiesmentioning

confidence: 98%

Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

Mouna,

Radjai,

Rahman

et al. 2023

J. Phys.: Condens. Matter

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In this work, we have conducted an ab initio computational research of the pressure impact on the structural, elastic, thermodynamic, electronic, and optical properties of Be-based fluoroperovskite XBeF3 (X= K, Rb) compounds by using GGA+ PBEsol functional based on DFT in the CASTEP Package. These compounds' ground state characteristics were examined, including the lattice parameters, coefficient compressibility (B), and its pressure derivative(B’). Structural characterization shows that these compounds keep a cubic crystal structure with the impact of stress till 18 GPa. In addition, we computed elastic constants, Young’s modulus (E), shear modulus (G), Poisson’s ratio (σ), and the anisotropy factor (A). As the elastic stiffness parameters comply with the Born stability criterion, the examined phases are mechanically stable. The ductility of phases XBeF3 (X= K, Rb) has been assured from the high coefficient compressibility (B) and Pugh’s ratio values. Furthermore, we determined the thermodynamic behavior of XBeF3 (X= K, Rb) through the quasi-harmonic Debye model. The electronic band structure and DOS (Density of States) were studied, which provide information on the insulator properties of the two compounds. Also, we studied various optical properties of the materials including: refractive index, optical reflectivity, coefficient of absorption, both real and imaginary parts of dielectric function and lastly the energy loss function. On the basis of these reported studies of these materials, their applications in many modern electronic devices can be predicted.

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Section: Thermodynamic Propertiesmentioning

confidence: 98%

Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

Mouna,

Radjai,

Rahman

et al. 2023

J. Phys.: Condens. Matter

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“…The investigation on the heat capacity of crystal is an old topic of the condensed matter physics, 48 because as one variation of the thermal properties, the heat capacity of a substance not only provides essential insight into its vibrational properties but is also mandatory for many applications. According to the laws of thermodynamics, there are two kinds of heat capacities in a material, namely heat capacity at constant volume C v and heat capacity at constant pressure C P , the C v and C P can be calculated from ref.…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be₁₂Ti

et al. 2019

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The elastic and thermodynamic properties of tetragonal Be 12 Ti under high temperature and pressure are investigated by first-principles calculations based on pseudopotential plane-wave density functional theory (DFT) within the generalized gradient approximation (GGA) and quasi-harmonic approximation (QHA). The calculated lattice parameters and bulk modulus are in good agreement with the available experimental data. The calculated elastic constants of Be 12 Ti increase monotonously with increasing pressure, and the elastic stability criterion and the phonon dispersion calculation show that the Be 12 Ti crystal satisfies the mechanical and dynamic stability under applied pressure (0-100 GPa). The related mechanical properties such as bulk modulus (B), shear modulus (G), Young's modulus (E), and Poisson's ratio (n) are also studied for polycrystalline of Be 12 Ti; the calculated B/G value shows that Be 12 Ti behaves in a brittle manner, and higher pressure can significantly improve the brittleness of Be 12 Ti. The elastic anisotropy is demonstrated by the elastic anisotropy factors. The direction-dependent Young's modulus and bulk modulus of Be 12 Ti are dealt with in detail under pressure from 0 GPa to 100 GPa. The pressure and temperature dependencies of the relative volume, the bulk modulus, the elastic constants, the heat capacity and the thermal expansion coefficient, as well as the entropy are obtained and discussed using the quasi-harmonic approximation in the ranges of temperature 0-1600 K and pressure 0-100 GPa.

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“…From 0 to 250 K, C V and C P increase exponentially and the difference between them is very slight. At high temperature (T > 250 K) C P follows on a linear increase whereas C V tends to the Petit and Dulong limit, which is common to all solids at high temperature [27][28][29]. At high temperature C V tends to approach 75 Jmol -1 K -1…”

Section: Thermodynamic Propertiesmentioning

confidence: 99%

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

Bidai

Ameri

Ibrahim³

et al. 2017

Archives of Metallurgy and Materials

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First-principles density functional theory calculations have been performed to investigate the structural, elastic and thermodynamic properties of rubidium telluride in cubic anti-fluorite (anti-CaF 2 -type) structure. The calculated ground-state properties of Rb 2 Te compound such as equilibrium lattice parameter and bulk moduli are investigated by generalized gradient approximation (GGA-PBE) that are based on the optimization of total energy. The elastic constants, Young's and shear modulus, Poisson ratio, have also been calculated. Our results are in reasonable agreement with the available theoretical and experimental data. The pressure dependence of elastic constant and thermodynamic quantities under high pressure are also calculated and discussed.

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First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

Cited by 27 publications

References 20 publications

Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be₁₂Ti

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

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First-principles study of the structural and thermodynamic properties of AsNMg3 antiperovskite

Cited by 27 publications

References 20 publications

Physical properties of Be-based fluoroperovskite compounds XBeF3 (X = K, Rb): a first-principles study

Physical properties of Be-based fluoroperovskite compounds XBeF3 (X = K, Rb): a first-principles study

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be12Ti

Structural, Mechanical and Thermodynamic Properties under Pressure Effect of Rubidium Telluride: First Principle Calculations

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Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

Physical properties of Be-based fluoroperovskite compounds XBeF₃ (X = K, Rb): a first-principles study

First-principles calculations of mechanical and thermodynamic properties of tetragonal Be₁₂Ti