• S H NAQIB

Articles written in Bulletin of Materials Science

• Insight view of mechanical, electronic and thermodynamic properties of the novel intermetallic REPt$_4$In$_4$ (RE $=$ Eu, Gd, Tb, Dy, Ho) compounds via ab initio calculations

In this study, the full potential linearized augmented plane wave method with the GGA approximation was employed to study the structural, elastic, electronic and thermal properties of the novel intermetallic REPt$_4$In$_4$ (RE$=$Eu,Gd, Tb, Dy, Ho) compounds. Our findings demonstrate that the equilibrium lattice parameters are in good agreement with the available experimental measurements. The elastic constants ($C_{\rm ij}$) were also calculated to understand the mechanical properties and structural stability of the compounds. Furthermore, the density of states and the charge density distributionsof the compounds were calculated to understand the nature of the bonding in the material. Our analysis of the calculated values of the Poisson’s ratio and the $B/G$ ratio shows their ductile structure. Additionally, the temperature-dependent thermodynamic parameters are computed by the quasi-harmonic Debye model in the range of 0–600 K, where the primitive cell volume and thermal expansion coefficients have been obtained successfully. Consequently, this study on the structural, elastic, bonding and thermal properties of REPt$_4$In$_4$ intermetallic compounds demonstrate that these compounds can be used as potential candidates in the domain of energy storage and electronic devices.

• A first-principles investigation on electronic, optical and thermoelectric properties of La$_2$Pd$_2$O$_5$ compound

A number of ternary-semiconductor oxides have shown promise for potential applications in catalysis, thermoelectricity, optoelectronics and electrochemistry. In this work, the thermoelectric and optoelectronic properties of La$_2$Pd$_2$O$_5$ compound are studied by the full-potential linearized augmented plane wave method based on density functional theory. The electronic band structure shows an indirect band gap of 1.342 eV for La$_2$Pd$_2$O$_5$. Partial and total density of states indicate strong hybridization among different electronic orbitals. The upper part of the valence band is dominated by the Pd-d and O-p states, while the lower conduction band originates mainly from the Pd-d state. Dielectric functions including the imaginary and real parts, along with other optical constants, such as absorption coefficient, energy loss function, reflectivity and refractive index, have been reported for the first time. Thermoelectric properties, including electrical and thermal conductivity, Seebeck coefficient and power factor with variation in temperature are also presented and discussed using semi-classical Boltzmann transport theory for the first time for La$_2$Pd$_2$O$_5$. It has been found that La$_2$Pd$_2$O$_5$ has attractive optoelectronic and thermal properties that can make it a suitable candidate for efficient thermoelectric and optoelectronic device applications.

• # Bulletin of Materials Science

Volume 44, 2021
All articles
Continuous Article Publishing mode

• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020

Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019

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