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5 articles for “first-principles calculations”
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Structural, Electronic and Optical Properties of ZnO Material Using First Principle Calculation
Abstract: Structural, electronic and optical properties have been determined by using first principle calculation for ZnO material. In present study, full potential linearized augmented plane wave method has been selected with generalised gradient approximation executed in WIEN2k. Structure of ZnO material stabilises in the Wurtzite form of hexagonal closed packed crystal with lattice constant a=3.289Å, c= 5.307Å. Density of states and band structure diagram of ZnO material shows semiconductor nature with …
Published in Journal of Polymer & Composites · Vol. 11, Issue 5, 2023 · pp. 27–34 Read article
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Density Functional Theory (DFT): Understanding and Quantifying Molecular Structure of 2-D Materials
Abstract: Density Functional Theory (DFT) has emerged as a cornerstone in computational chemistry and materials science, offering a powerful framework for predicting electronic structures and properties of atoms, molecules, and solids. By focusing on electron density rather than wave functions, DFT simplifies the many-body problem through approximations like the local density approximation (LDA) and generalized-gradient approximations (GGAs). The Hohenberg-Kohn theorems establish the theoretical foundation, proving that ground-state properties are uniquely determined …
Published in Journal of Microelectronics and Solid State Devices · Vol. 12, Issue 2, 2025 · pp. 33–40 Read article
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Predicting Dielectric Constants of Polymers Using Molecular Structural Descriptors and Explainable Machine Learning: A Data-Driven Approach
Abstract: Accurate prediction of dielectric constants in polymeric materials is fundamental to the rational design of advanced electronic components, energy storage capacitors, flexible substrates, and high-frequency communication circuits. Conventional approaches to identifying suitable polymer dielectrics rely on extensive experimental synthesis and characterisation, which are both time-consuming and resource-intensive. In this work, an explainable machine learning framework is developed to predict the dielectric constant of polymers directly from molecular structural descriptors derived …
Published in Journal of Polymer & Composites · Vol. 14, Issue 3, 2026 · pp. 297–304 Read article
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Evaluation of Chemical Application as Pilot to Improve Oil Production from High Viscous Oil in Sandstone Reservoir
Abstract: Chemical injection stimulation is one of worldwide proven technologies for viscosity reduction and mobility enhancement. The principle mechanism is to reduce heavy oil viscosity by injecting of active chemical agent solution into reservoir as huff and buff practice, the agent solution is act at near wellbore area by remove plugging of heavy organic material, Energy support due to large quantity of stimulation liquid being injected into the formation, viscosity reduction …
Published in Journal of Petroleum Engineering & Technology Read article
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Thermo-mechanical Analysis of Orthotropic plate under Sinusoidally Distributed Thermal load by using Trigonometric shear Deformation Theory (TSDT)
Abstract: For the thermal analysis of simply supported square and rectangular plates applied to sinusoidal distributed linear thermal load throughout the plate thickness and in combination with sinusoidal distributed transverse mechanical loading, a trigonometric shear deformation theory is proposed. In this work, a sinusoidal function in terms of thickness coordinates is being used in the displacement field in conjunction with the transverse shear deformation effect. The normal and shear stress can …
Published in Journal of Experimental & Applied Mechanics Read article