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Calculation Methods: Monte Carlo Simulations and Ab Initio Calculations
In this chapter, I have given the description of Monte Carlo simulations and Ising model. The Metropolis algorithm has been detailed. The Ab-initio...
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Realizing the potentials of density functional theory (DFT) and of the materials genome initiative (MGI)
From 1964 and 1965 to present, the wide spread utilization of an incomplete density functional theory (DFT) has led to mixed results: The second...
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Two Au Atoms-Doped Silicene Nanoribbons in Unit Cell with an Electrical Field: A DFT Study
The present investigation is centered on the exploration of the impact of Au do** on silicene nanoribbons (SNRs), which are systems with one...
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Fundamentals of First-Principles Studies
With increasing computational resources available, materials simulation is central to understanding the electronic, optical, mechanical, and...
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Tribo-Corrosion Control with Molecules of Bio-Origin: Experimental Studies and Theoretical Insights
Tribo corrosion control of 6061 aluminum alloy was done by using naturally available Boswellia serrata (BWS) extract as green inhibitor. Studies were...
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Electronic and Optical Properties of Transparent Conducting Perovskite SrNbO3: Ab Initio Study
The perovskite material strontium niobium oxide, also known as SrNbO3 (SNO), has good transparency and conductivity in the visible and...
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Theory, Modeling, and Simulation of Magnetic Hybrid Nanoalloys
Since prehistoric times, the frequent route for material development was by alloying of elements having complementary qualities to tailor their...
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Theory, Modeling, and Simulation of Magnetic Hybrid Nanoalloys
Since prehistoric times, the frequent route for material development was by alloying of elements having complementary qualities to tailor their...
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Quasiparticle Calculations for Point Defects at Semiconductor Surfaces
We present a quantitative parameter-free method for calculating defect states and charge-transition levels of point defects in semiconductors. It...
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Computational Chemistry Tools for Atomic Level Investigation of Clay Composites
The most common computational methods used for the investigation of molecular and periodic systems will be briefly described, with particular...
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Remarkable thermoelectric performance of carbon-based schwarzites
Thermoelectric materials have potential applications in waste heat recovery and solid-state cooling due to the direct energy conversion between heat...
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Linear correlation between electronegativity and adsorption energy of hydrated metal ions by carboxyl-functionalized single-walled carbon nanotubes
Most metals dissolve in aqueous solution in ionic form that tasks of purifying contaminated environments are always challenging for us, and the...
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Advanced DFT Atomistic Approaches for Electronic, Optical, and Structural Properties of Semiconductor Oxides
The Density Functional Theory (DFT) has been growing on a large scale since the last few years on Quantum simulations applied to materials, mainly...
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Modelling Methods for Flow Batteries
Modelling and simulation can play a major role in the design, analysis, control, scale-up and optimisation of a host of technologies, including fuel...
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A quantum hindsight on density functional theory for computation of materials properties
Fundamental materials properties are determined by electrons under the potential energy from the nuclei, the electron mass, and their mutual...
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Non-adiabatic approximations in time-dependent density functional theory: progress and prospects
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving...
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Empirical Molecular Dynamics: Possibilities, Requirements, and Limitations
Classical molecular dynamics enables atomistic structure simulations of nanoscopic systems to be made. The method is extremely powerful in solving...
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A unified field theory of topological defects and non-linear local excitations
Topological defects and smooth excitations determine the properties of systems showing collective order. We introduce a generic non-singular field...
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Density Functional Theory Calculations for Materials with Complex Structures
Quantum-mechanics-based first-principles density functional theory (DFT) calculations are promising for elucidating the relationship between...
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LiB5O5F2(OH)4: A new deep-ultraviolet birefringent crystal with [B5O5F2(OH)4] anionic group
A new deep-ultraviolet (DUV) birefringent crystal, LiB 5 O 5 F 2 (OH) 4 (LBOFH), was designed and synthesized by a high-temperature solution method. Its...
