Ab initio study of pressure dependence of the structural, elastic and thermodynamic properties of AlXY3 (X = B, C)

Radjai, Missoum; Bouhemadou, A.; Bin‐Omran, S.

doi:10.1080/01411594.2022.2154208

Cited by 7 publications

(5 citation statements)

References 33 publications

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“…The computed values of C ij for the XBeF 3 compounds, with X representing either K or Rb, demonstrate a level of agreement that is deemed acceptable when compared to the findings of previous theoretical investigations documented in the existing literature [27]. To be mechanically stable, the elastic constants of a cubic system should satisfy the mechanical stability criteria [47,48]:…”

Section: Elastic Propertiesmentioning

confidence: 51%

“…• Debye temperature θ D is an essential parameter that is directly related to several thermodynamic characteristics, such as specific heat, melting temperature, coefficient of thermal expansion and heat conductivity. The Debye temperature can be computed using the well-known common relationship, which is related to the value of the average velocity of the elastic waves (V m ) [47,57]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

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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: Elastic Propertiesmentioning

confidence: 51%

Section: Elastic Propertiesmentioning

confidence: 99%

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 computed values in table 1 align with this range, affirming the stability of the studied materials in the cubic structure. We analyzed the formation and cohesive energies of the considered perovskites to assess their thermodynamic stability [31,32]. The formation enthalpy (ΔH f ) and cohesive energy (E coh ) can be determined using the following equations:…”

Section: Resultsmentioning

confidence: 99%

“…CaLiCl atom compared to the chlorine (Cl) atom could explain this tendency [32]. The total energy in relation to unit cell volume was computed and then fitted to Birch's equation of state [35], Birch-Murnaghan's equation of state [36], Murnaghan's equation of state [37], and Vinet's equation of state [38].…”

Section: Parametermentioning

confidence: 99%

Electronic and optical characteristics of CaLiX₃ (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

Allaf,

Allali,

Radjai

et al. 2024

Phys. Scr.

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We present the results of a comprehensive investigation using the full-potential linearized augmented plane wave approach to analyze the structural characteristics, electronic structures, and optical spectra of the perovskite compounds CaLiX3 (X = Cl, Br, or I). Various functionals were employed to simulate the exchange-correlation interactions. The calculated equilibrium structural parameters, obtained using the generalized gradient approximation, are consistent with the existing findings in the literature. The examination of the computed electronic structures reveals that the Tran-Blaha modified Becke-Johnson potential significantly enhances the bandgap. For all CaLiX3 compounds studied, we predicted an indirect bandgap. Additionally, we observed a gradual decrease in the bandgap as the atomic size of the X element increases. The electronic states constituting the various energy bands were evaluated by computing the partial and total densities of states. In addition, we computed a variety of optical spectra, including the complex dielectric function, absorption coefficient, refractive index, extinction coefficient, reflectivity, and electron energy loss function. The results demonstrate that a decrease in the bandgap leads to an increase in the zero-frequency limit of the dielectric function. The origins of the peaks and structures in the optical spectra were identified.

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“…(iv) The Debye temperature (θD), and the isotropic longitudinal, transversal and mean elastic wave velocities (Vl, Vt and Vm) are fundamental physical parameters that relate elastic and thermodynamic properties of solid materials, such as melting temperature, specific heat and vibrational entropy. These important physical parameters can be deduced from the isotropic elastic moduli B and G [64][65][66][67][68][69]. Debye temperature can be calculated from the value of the average elastic wave velocity (Vm ) by this relationship [70,71]: Here, ρ is the mass density, h and k B are the Planck and Boltzmann constants, respectively, N A is the Avogadro number, M is the molecular weight, n is the number of atoms per unit cell and V l , V t ,V m are the longitudinal, transverse and average wave velocities, respectively.…”

Section: Polycrystalline Elastic Parametersmentioning

confidence: 99%

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration

Chaba Mouna,

Radjai,

Bouhemadou

et al. 2023

Phys. Scr.

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In this study, we employed the ab initio pseudopotential plane wave approach, utilizing the GGA-PBEsol exchange-correlation functional, to investigate the structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures ranging from 0 to 18 GPa. Apart from utilizing the GGA-PBEsol functional, this study also employed the GGA-PBE, GGA-WC, and LDA functionals to simulate the exchange-correlation interactions for computing the structural parameters. Our results show that the optimized lattice parameters are in good agreement with previously predicted values. Based on the calculated elastic moduli of a single crystal, we found that both BaLiCl3 and BaNaCl3 perovskites retain mechanical stability under hydrostatic pressures of up to 18 GPa. Furthermore, we calculated several other important parameters that describe the polycrystalline aggregates of these compounds, including the modulus of compressibility, the shear modulus, the Poisson’s ratio, Young’s modulus, the speeds of sound, and the Debye temperature. Additionally, we examined the temperature and pressure dependencies of the thermal coefficients of the perovskites using the quasi-harmonic approximation. Notably, all of the results presented in this study are reported for the first time and require further confirmation through experimental investigations. We hope that our findings contribute to a more comprehensive understanding of the structural and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure.

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Ab initio study of pressure dependence of the structural, elastic and thermodynamic properties of AlXY₃ (X = B, C)

Cited by 7 publications

References 33 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

Electronic and optical characteristics of CaLiX₃ (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration

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Ab initio study of pressure dependence of the structural, elastic and thermodynamic properties of AlXY3 (X = B, C)

Cited by 7 publications

References 33 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

Electronic and optical characteristics of CaLiX3 (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

Structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure effect: ab initio exploration

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Ab initio study of pressure dependence of the structural, elastic and thermodynamic properties of AlXY₃ (X = B, C)

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

Electronic and optical characteristics of CaLiX₃ (X = Cl, Br, I) perovskite compounds using the Tran–Blaha modified Becke–Johnson potential

Structural, elastic, and thermodynamic properties of BaXCl₃ (X = Li, Na) perovskites under pressure effect: ab initio exploration