Physics

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A comparative study of some realistic FP-shell model wave functions for nuclear energy levels
(UMT, Lahore, 2022) Iqra Mujtaba
There are many effective interactions available for various shells. We select four of the fp shell interactions namely Kutschera, Brown, Mooy and Mcgrory and obtain wave functions for calculating the energy levels of one of the fp-shell nucleus. The energy levels are calculated in nuclear shell model with four different approaches using the Nushell Oxbash code. The calculations have been done through 𝐹7𝑃𝑁 𝑎𝑛𝑑 𝐹𝑝 model spaces. The calculated excitation energies of 42Ca for states 𝐽 = 0+, 2+, 4+ and 6+ are respectively obtained from Kutschera, Brown, Mooy and Mcgrory interactions. The results are compared with the observed data and discussed.
A density function theory study of the electronic and optical properties of cesium lead halide perovskites for potential application in solar cell
(UMT, Lahore, 2016) Muhammad Waqas
The current study was planned to use WIEN2k code in order to calculate the structural, electronic and optical, properties of the lead halide perovskites CsPbX3 (X = Cl, Br, I). Lead halide perovskites had attracted enormous attention as optoelectronic materials, because these materials have power conversion efficiency up to 20 %. So as to calculate the optical, structural, and electronic properties of cubic perovskites CsPbX3 (X = Cl, Br, I), full potential linear augmented plane wave (FP-LAPW) method was opted, that was based on density functional theory (DFT) within LDA, GGA-PBE and mBJ approximation. We have found a good agreement between experimentally measured values and theoretically calculated lattice constants. The perovskite compound CsPbX3 (X = Cl, Br, I) has direct and wide band gap located at point of R-symmetry, while the band gap decreased from ‘Cl’ to ‘I’ down the group,. The study of the densities of electrons has revealed strong covalent bonding between Pb and halides, while strong ionic bonding between Cs and halides. The reflectivity, refractive indices, absorption coefficients, real and imaginary parts of dielectric function, optical conductivities, and the other optical properties were calculated. Modeling of these perovskites compounds have direct band gap nature and high absorption power in visible-ultraviolet range that enabled to study the potential applications of these compounds in solar cell application.
A first-principles study of spinel compounds for optoelectronics and thermoelectric applications
(UMT, Lahore, 2023) Asif Nadeem
In this thesis, the optical properties and electronic structure approximation have been discussed comprehensively via implementing Density Functional Theory (DFT). Advancements in optical devices and telecommunication have increased the demand for composition with high optical coefficients. For this, several items with appropriate optical properties have been developed, some of which are based on the family of spinel compounds. Their flexibility in various construction and structure allows for the adjustment of their visual structures. Lithium ion battery has gained popularity due to the suitability of many technological applications. Recently, the LiMn2O4material has been used widely due to their improved optoelectronic properties. Spinel Compounds have potential applications in electrical and optoelectronics fields. We explore the optical and electronic properties of Li1-xNixMn2O4 where (x= 0.04 % and 0.08%) are calculated through first-principle method based on the approximation known as the GGA+U, where U is the Hubbard parameter. The generalized gradient approximation (GGA) and local density approximation (LDA) do not treat properly the transition metal. Therefore we have used the GGA+U. The band gap dependent optical characteristics such as dielectric constant, optical conductivity, refractive index and reflectivity are calculated and examined. The substitution of the cation is examined and investigated for the studied compound and a prominent change is noticed. The reinforcement of the cation percentage of Ni decreases the band-gap and its dependent optical characteristics. In different regions of the spectrum for device fabrication this alteration is highly recommended.
A geant4 study of optimization of energy and number of primaries in a neutron source
(UMT, Lahore, 2023) Mamoona Khalid
Geant4 is widely used to studying the simulations of optimization of neutron source. When any light isotope hit by alpha particles, neutrons are produced. In this work, calculations are carried out with the help of Monte Carlo Methods for which a geometry setup of a neutron source composed of a cylinder (absorber) has been constructed and optimized in the Geant4 code. A complete list of physics processes has also been registered in the code for the generation of neutrons production. This work is to simulate and plots energy deposited in the interaction volume consisting of an absorber and a container. The flux of particles which are leaving this volume has also computed. The energy spectra of emerging particles He3, alpha, anti-nu-e, deuteron, e-, e+, gamma, neutron, nu-e, proton, triton etc have been managed by G4AnalysisManager and its Messenger. The Physics has also discussed for the 12 histograms i.e. total energy deposit, total kinetic energy flow, energy spectrum of emerging e+-, neutrons, protons, deuterons, alphas, ions, baryons, mesons, and leptons (neutrinos). For the optimization, number of primaries were first kept constant at 105 and particle gun energy was only changed to 10 eV, 10 MeV, 10 GeV and 10 TeV. Furthermore, later fixing the value of energy of particle gun at 10 TeV, the effect of decreased in the number of primaries i.e., 103 on energy spectra of all emerging particles are compared with the previous energy spectra with number of primaries 105.
A simulation study of dose deposition in a Fano Cavity using MonteCarlo code
(UMT, Lahore, 2021) MARIA FAROOQ
In this work, the electron transport algorithm is examine using Monte Carlo GEANT4 code. To perform simulation of an ionization chamber composed for water for 1.25MeV incidentphoton beam using FanoCavity and evaluate the consistency of the cavity response for variouscombinations of electron transport parameters. Due to this, electron reach geometric boundaries in large steps, and lateral displacement near interfaces is estimated by GEANT4. A number of histograms simulation results are plotted in Root to demonstrate the behavior of electrons in Fano Cavity response. As part of the FanoCavity setup, several improvements have been madeto electron transport algorithms. The number of events increases as well as the number ofelectrons inside the cavity and the highest energy peak is obtained. It is observed that theFanoCavity accuracy was greatly affected by the electron step size in the GEANT4 MC code.
A simulation study of dose deposition in a fano cavity using montecarlo code
(UMT, Lahore, 2021) MARIA FAROOQ
In this work, the electron transport algorithm is examine using Monte Carlo GEANT4 code. To perform simulation of an ionization chamber composed for water for 1.25MeV incident photon beam using FanoCavity and evaluate the consistency of the cavity response for various combinations of electron transport parameters. Due to this, electron reach geometric boundaries in large steps, and lateral displacement near interfaces is estimated by GEANT4. A number of histograms simulation results are plotted in Root to demonstrate the behavior of electrons in Fano Cavity response. As part of the FanoCavity setup, several improvements have been made to electron transport algorithms. The number of events increases as well as the number of electrons inside the cavity and the highest energy peak is obtained. It is observed that the FanoCavity accuracy was greatly affected by the electron step size in the GEANT4 MC code.
A study of copper nano-particles by laser ablation method in air and liquid
(UMT, Lahore, 2021) Syed Danial Naseer
The use of copper nanoparticles which acts as anti-biotic, antimicrobial, and anti-fungal agent in materials such as plastics, coatings, and textiles has been studied. Cu nanoparticles have extraordinary properties in the ultraviolet and visible spectrums, as well as in electrical, catalytic, thermal, and antibacterial applications. This is due to quantum effects and a high surface-to volume ratio. It is now being investigated how copper nanoparticles can be used in applications to uncover their potential dielectric and magnetic characteristics as well as their opto-electrical, imaging, catalytic and biological and bioscience capabilities. Creating copper nanoparticles is possible through a variety of processes, including chemical, physical, and biological approaches. Every approach has its own set of disadvantages and limits, and the most widely used technique is no exception. For the purpose of avoiding contamination and impurity contamination in the synthesized products, the researchers employed various types of laser assisted technologies, such as laser ablation of solids in the liquid phase (LASL) and laser ablation of the solids in open air (LASOA), in this work. These technologies are viable alternatives to chemical reduction methods, particularly when considering their potential applications in biological systems. The Nd:YAG laser used in this work is a pulsed Q-switched Nd:YAG laser. An investigation has been conducted on the impact of various processing parameters on Np's form, size, and crystalline phase. There were only pure Cu nanoparticles recovered, and they were all of the same spherical form and homogeneous size distribution. It is necessary to study the morphology, size, along with the optical features of the colloidal solution nanoparticles created using a Transmission Electron Microscopy (TEM).
A theoretical study of different zone formation in fermi bubbles
(UMT, Lahore, 2023) MUHAMMAD ARIF
Fermi bubbles are formed by the release of large amount of energy from the black holes by tidal disruption at the center of galaxy. We divide these fermi bubbles into different regions. These regions include strong gravitational potential zone, a cumulative zone of diffusive, non-diffusive, and thermal region. While the last one is quasi-thermal zone. We study energy transfer mechanism by the irregularities produced by magnetic fluctuations in these regions.
Ab initio study of electronic, optical and thermoelectric character of intermetallic compounds MGa3 (M= Fe, Ru, Os)
(UMT, Lahore, 2019) Abdul Wahab
To explore the potential application of the intermetallic semiconductor MGa3 (M=Fe, Ru, Os) in the optoelectronic and thermoelectric devices, the structural, electronic, optical and thermoelectrical attributes in the tetragonal phase have been achieved by PBEsol-mBJ method by using DFT. The studied materials show that the electronic band structure and density of states lie in the visible range and having indirect band gap. The optical behavior of the material in terms of refractive index, absorption coefficient, dielectric constant, extinction coefficient, reflectivity, energy loss factor and optical conductivity has been analyzed. In the end the change in behavior of material, with change in temperature, has been noticed by electrical and thermal conductivity, See-beck coefficient, thermal conductivity, power factor, heat capacity, Hall coefficient, susceptibility and electron density by the use of BoltzTrap code. The optical properties of the material show that the optical band gap lie in the visible region and make the material suitable for optoelectronic devices. The rising value of both power factor and electrical conductivity with the increase in temperature show that the studied material is appropriate for thermoelectric applications. This ab-initio calculation of thermoelectric and optical properties of compounds offer new ways to the experimentalist for good application in renewable energy devices.
Ab-initio study of LiTm2O4 (Tm=V, Mn, Fe, Co & Ni)
(UMT, Lahore, 2017) Saima Mohyuddin
The transition metal spinel oxides as the electrode materials for lithium ion batteries have been inspected comprehensively lately with large capacity and high working voltage. The structural, electronic, thermoelectric and magnetic physiognomies of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni) have been reconnoitered contained by the framework of density functional theory using the full-potential linearized augmented plane wave method. The ferromagnetic ground-state energies have been premeditated by using the optimized structures. To compute the precise prophecy of the electronic and magnetic properties of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni), the modified Becke-Johnson local density approximation functional is reachable. The half-metallic behavior in these compounds has been exposed by the electronic band structures and density of states plots, which is elucidated in expressions of exchange and crystal field splitting energies and magnetic moments. The key parameters for thermo electric response i.e electrical conductivity, thermal conductivity, seebeck coefficient and power factor are studied in detail. The considered compounds of LiTm2O4 (Tm=V, Cr, Mn, Fe, Co, Ni) have been revealed theoretically that they grow potential spintronic and Li-ions batteries applications.
An acoustic phonetic study of six accents of urdu in pakistan
(UMT Lahore, 2015) Mahwish Farooq
Urdu is a lingua franca, an official language (Mahmood, 2004) and the mother tongue of only 7.5% population in Pakistan (Zia, 2011). The present study deals with an acoustic phonetic analysis which is conducted for finding out the accent variation in Pakistani Urdu. As, we know, Pakistan is a multilingual country therefore the purpose of the research is to analyze the influence of the other languages on Urdu. This research is based on quantitative methodology. The list of the 139 district names has been used as a corpus. The recording of the utterances by the speakers of Urdu, Punjabi, Sindhi, Balochi, Pashto and Saraiki languages have been collected by developing a system for online data collection. 30 Volunteers of each language have been enrolled to provide recordings for speech corpus. The corner vowels from the utterances have been evaluated by comparing them with the acoustic properties. Accent differences are acoustic manifestations of differences in duration, pitch, intonation pattern and of course the difference in phonetic transcription (Yan & Vaseghi, 2002). As this is the first step in the work of an acoustic phonetic study of Urdu accents therefore only variations of vowels have been identified by measuring the formant frequencies manually in PRAAT software. The preliminary analysis of first and second formant frequencies showed the differences in the characteristics of vowels. This research has verified that the formant frequencies of the vowels (uttered by the speakers of six major languages) show differences and variations across phonetic context. This is due to the fact that Urdu is the second or third language for Pakistani speakers (Rehman, 2002). It has also verified that some utterances are showing more similar values of formant frequencies (of the speakers‟ utterances) than the others e.g. the formant frequencies in the utterances of Urdu and Punjabi speakers while vi the other showing more variant and dissimilar formant tendencies as in the case of Urdu, Punjabi and Sindhi language speak.
An attempt to explicate the influence of pressure on PrFeO3 ferromagnet for spintronic devices using DFT approach
(UMT, Lahore, 2023) M. Naeem Nawaz
A theoretical analysis of the structural, elastic, mechanical, thermal, and electronic properties of the magnetic perovskite PrFeO3 under pressure (0-50) GPa is given in this paper. Based on common stability criteria such as energy optimizations, tolerance factor, and mechanical stability requirements, the examined structures demonstrated stable responses. When compared to accessible literature, the standard structural characteristics have demonstrated outstanding comparative dependability, particularly under ambient settings. Mechanical investigation has revealed that the modulus of elasticity improves structural stability and is linearly related to applied pressure. Furthermore, the pressure treatment revealed the ductile character of the compounds as well as improved conducting capabilities. Both compounds have showed a band gap transition from indirect to direct phase in agreement with the Moss Burstein shift in electronic characteristics.
An insight into the structural, optical, electronic, and thermal properties of Rb3InI6
(UMT, Lahore, 2022) RANA MUHAMMAD NOUMAN
The Rb3InI6 compound is being studied with the assistance of the Density Functional Theory (DFT) by which we determine its optical, electric, thermal properties and stability as well. Volume optimization is a key point to discuss the stability as well as the crystal structure of the material. These properties are studied by implementing the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method within the framework of DFT. To demonstrate the structural parameters the generalized gradient approximation (GGA) and Becke-Johnson (mBJ) potentials are being used separately, which authenticates through comparison with accessible experimental data. The specific impact of electronic states is inspected by the means of both total and partial density of states and it projected that the compound is a direct bandgap semiconductor. All of the properties are computationally investigated with the help of the Wien2k package. Our results will provide useful information related to the utilization of these materials in optical, electronic, and energy devices.
Antibacterial properties of calcium oxide nanoparticles synthesized by hydrothermal method
(UMT, Lahore, 2023) Nusrat Siddique
Hydrothermal method is cost effective and reproducible technique for synthesizing nanoparticles of various types. Calcium oxide nanoparticles (NPs) are found to be most versatile type of materials that can be beneficial for electronic and biomedical applications. Choice of application depends on its various structural phases and their thermal, chemical and physical stability. In this study calcium oxide (CaO) nanoparticles were successfully prepared at 0.1M using hydrothermal method. XRD result confirmed cubic phase of calcium oxide. The SEM micrograph showed the uniform distribution along with well-defined grain boundaries in CaO nanoparticles. Calcium oxide nanoparticles exhibited strong antibacterial properties against pathogenic bacteria. Antibacterial activity shows maximum zone of inhibition (~24mm) against Bacillus subtilis species. Thus, present study shows that calcium oxide nanoparticles are non-toxic in nature and can be used in biomedical applications.
Assessment of cross section data for 73SE to be used in nuclear medicine
(UMT, Lahore, 2015) TAJNEES FATIMA
The radionuclides can be produced via several routes in a very broad energy range. The aim of my research, however, is related to study the production cross section of medically important radionuclides. Both the diagnostic and therapeutic radioisotopes are interesting to work with PET is one the most modern technique for diagnostic in nuclear medicine. A comprehensive literature survey identified that charged particle induced reaction data base needs enormous work in the direction of evaluation of cross section data for the production and use of PET radionuclides.73Se is a radioisotope of selenium with known decay and structure properties. Its production has been studied but assessment of all production routes has never been done. Due to this gap in research, this isotope has been recommended for clinical use. In this study, assessment of cross section data will be done. The comparison of experimental and theoretical results may lead to the recommended cross section data for yield calculation.
Bandgap engineering of CdS thin films through alloying with CdTe by thermal evaporation
(UMT, Lahore, 2022) FAYAZ AHMAD
Band gap of CdS thin film was engineering through alloying with CdTe by thermal evaporation. In this study, a very simple technique was used to tune the band of CdS films for the desired applications. A different mass concentration of CdTe was added in the CdS powered as starting material. To grow the CdS1-x Te x films. At different concentration of CdTe 0%, 10 %, 15% and 20% the band gap of alloyed CdS1-x Te x films are 2.6 eV, 2.1 eV ,1.9 eV and 1.7 eV respectively. XRD analysis showed that all prepared films are polycrystalline. Optical properties showed that transmittance of CdS was decreased by increasing the CdTe content. It was also noticed that band gap of CdS was decreased by increasing the CdTe content in the film. The morphological properties revealed that the prepared films are not smooth. The voids were present in the films which depicts that high evaporation rate by thermal evaporation. EDX analysis showed that the presence of all the constituents which were present in the initial compounds. The content of Te in the film was increased by increasing the CdTe content in the precursor materials. The electrochemical properties of the prepared samples were measured by three electrode chemical cell and the result showed that 15% CdTe doped CdS films showed better photocurrent response compared to other films because of optimum band gap for water splitting.
Capacitive and resistive type bi-modal relative humidity sensor based on 5,10,15,20-tetraphenylporphyrinatonickel (II) (TPPNi) zinc oxide (ZnO) nanocomposite
(UMT, Lahore, 2021) Muhammad Saleem
The selection of the appropriate sensing material and efficient manufacturing methodology is needed to develop an acceptable approach for the production of thin film-based moisture sensors with better electronic sensitivities. Organic semiconductors and their nano-composite have the potential for relative humidity sensing applications since they have a controllable pore size, a broad variety of manufacturing methods, ease of fabrication, and low cost The use of organic semiconductor 5,10,15,20-tetraphenylporphyrinatonickel (II) (TPPNi) – Zinc Oxide (ZnO) nanocomposite (TPPNi-ZnO) to build ultra-sensitive humidity sensors has been studied in this work utilizing a unique eco-friendly microwave-assisted synthesis method. The organic semiconductor (5,10,15,20-tetraphenylporphyrinatonickel (II) (TPPNi)) and metal oxide (Zinc Oxide (ZnO)) has been synthesized separately and deposited through facile drop-casting technique on the separation (40 μm) between the pair of aluminum (Al) electrodes. The metallic electrode thus formed a surface type resistive and capacitive type humidity sensor (Al/TPPNi-ZnO/Al). The photophysical properties of humidity sensing active layer (TPPNi - ZnO) has been studied by using UV–vis absorption spectroscopy and the structural and morphological has been examined by XRD and FESEM, which shows amorphous structure and rough globular surface morphology of the active surface thin film. The relative humidity sensing capacitive and resistive characteristics of the humidity sensor have been explored by exposing it to various wide range relative humidity (%RH) levels (40 - 85 %RH). The fabricated sensor under biasing condition of 1V of applied bias (Vrms) and 500 Hz AC test frequency, exhibits significantly higher sensitivity of ~ 387.03 pF/%RH and 95.79 kΩ/%RH in capacitive and resistive mode of operation. The average response time and recovery time of this resistive sensor have evaluated to be ~ 30 s, each. The reasons of this achieved sensitivity and response level has also been discussed.
Co-precipitate synthesis & characterization of graphene oxide-based copper oxide nanocomposite
(UMT, Lahore, 2022) Fiza Maqsood
The amazing material known as graphene is used in a wide range of applications, including sensors. This review defines the synthesis of a graphene oxide/copper oxide nanocomposite material using co-precipitation and Hummer's methodology (GO CuO). The interference investigations, effect of time, effect of pH and different equivalence studies were also done for the GO-CuO nanocomposite. With the standard procedures like X-ray diffraction (XRD), UV-Vis Spectroscopy (UV), and Cyclic Voltammetry, etc., the obtained GO-CuO nanocomposite was defined primarily. For determine the optical band difference of the fabricated material, UV visible spectroscopy was used. Additionally, UV gives us access to the optical band gap range, which is where we determine the frequency of the light. Finally, cyclic voltammetry (CV) demonstrates the relationship between maximum current and the squared of scanning speed and confirms that the scanning rate increases conductivity. Furthermore, it supports the oxidation and reduction rates in relation to voltage.
Comparative evaluation of butterfly rapid arc and tangential rapid arc techniques in radiation therapy for breast cancer patients with nodal involvement
(UMT, Lahore, 2025) Sahar Mahmood
Breast cancer is the worldwide problem it is the most harmful disease diagnosed and the main reason of death for female patients. With about 2.3 million BC diagnoses and 0.685 million deaths in 2020, it is a worldwide problem that has a significant impact on healthcare expenses and human resources. Radiation treatment is essential to its management, especially for patients with nodal involvement. Advancement in radiotherapy has led to the development of modern methods to increase target coverage with reduction in radiation exposure to healthy tissues adjacent to the target. Two of these are Tangential Rapid Arc (TRA) and Butterfly Rapid Arc (BRA), each of which has gained promise. While there is, however, little comparison of their dosimetry information in patients with nodal involvement and breast cancer. Lack of information on these contemporary radiation techniques for breast cancer patients, with nodal involvement, is why this study compares the dosimetry results of Butterfly and Tangential Rapid Arc techniques in these patients. Basically, it focuses on coverage of the target, careful of organ at risk (OAR), during delivery time. To reduce low-dose leakage to healthy tissues, two methods were compared in this research. Tangential 3D radiation was the gold standard. Rapid Arc was employed in consideration of the desired area or breast anatomy. The Butterfly techniques was the most successful in regulating low dose washing. We evaluated 15 patients with innovative left breast cancer which required advance radiotherapy, including nodal involvement, after undergoing altered radical mastectomy (MRM). 30 radiation treatment plans were created 15patients plan were created using the tangent rapid arc approach, while the other 15patients plans were created using the butterfly rapid arc technique. The primary distinction between tangent rapid arc and butterfly rapid arc was that the arc planning used the evading sector region within certain angles that did not have shown unit delivery, which included a total 3 rapid arcs. The identical contouring procedure, prescription dosage, and computed tomography (CT) simulation data set were used for planning. Planning target volume (PTV), contralateral breast, ipsilateral lung, contralateral lung, and heart dosimetry were equivalent between butterfly rapid arc and tangent rapid arc. Representing that the treatment efficiency of the plans about butterfly rapid arc was compatible with tangent rapid arc, the treatment delivery efficiency (time Abstract xiv and monitor units), dose-volume histogram (DVH) parameters (95% (D95) and 2% (D2) of PTV), and the homogeneity index (HI), conformity index (CI), and gradient index (GI) of PTV between both techniques were all statistically comparable. Both methods produced target coverage that was clinically satisfactory. Better dosage uniformity across the PTV was shown by the Butterfly technique's higher homogeneity and lower D2 value. Better conformance index values were shown by Tangential Rapid Arc, indicating more accurate dose shaping around the target volume. Regarding OAR sparing, the ipsilateral lung received somewhat lower doses from TRA, whereas the heart and contralateral breast received much lower mean doses from the Butterfly technique. Additionally, the Butterfly approach showed less low-dose wash to the normal tissues around it. However, all neighboring organs at risk (OAR) confirmed a important percentage decrease in mean doses and low dose features because of the butterfly Rapid arc technique. It is strongly recommended for the treatment of breast cancer, particularly in challenging cases requiring nodal involvement due to left breast cancer. Shaukat Khanum Memorial Cancer Hospital and Research Centre in Lahore provided the medical data that we utilized in our thesis, which was then analyzed using the SPSS (Statistical Package for Social Science) program.
Computational study on RU based heusler alloys for electrical and optical responses
(UMT, Lahore, 2024) ASIM NISAR SHEIKH
The Opto-Electronic properties of the materials play a vital role in the device fabrication technology. The prime aim of this study is to calculate and compare the common features and dissimilarities in electrical and optical properties of Ruthenium (Ru) stoichiometric based full Heusler alloys (FHAs) for different substitutions. The current study elaborates the calculations of mentioned properties for cubic full Heusler alloys Ru2FeSi1-xSnx, Ru2FeSi1-xGex, Ru2FeSn1-xGex (x = 0, 0.25, 0.75, 1). An overview of optoelectronics, spintronics and half-metallic (HM) materials is described, further the introduction of Heusler alloys (HAs), and their different types with ordered and disordered structures along with their application are discussed. The discussion on understanding the electrical and optical properties of these alloys and their practical implementation is crucial for this study. For the last thirty years Ru-based FHAs have got special consideration owing to their specific unique properties like; high Curie temperature and exclusive attractive tendency for their magnetic response. To design Magnetic Shape Memory and mechanical devices like actuators and micromechanical sensors it is necessary to study and calculate various physical properties of the proposed materials. This has motivated us to study the Ru-based FHAs for their electrical and optical responses by using first principle calculations based on density functional theory (DFT). The calculations are used to investigate the behavior of the materials at the atomic scale and to predict material behavior, without relying on experimental data or empirical parameters having a wide range of applications in fields like material science, chemistry, and physics, including the design of new materials, the understanding of chemical reactions, and the study of physical properties. The key purpose of this study is to investigate the opto-electronic properties of Ru based FHAs for many important technological applications. DFT is implemented into Wien2k package performed by using full potential linearized augmented plane wave (FP+LAPW) method. The Generalized Gradient Approximation amended by Perdew Burke–Ernzerhof (GGA-PBE) and modifed Becke–Johnson potential (mBJ-GGA PBE) is used in Kohn-Sham (K-S) equations as an exchange correlation (XC) functional for the calculation of band gaps and other electrical properties of the alloys. Abstract xix The Materials Simulation techniques and computational modeling through DFT method is used to investigate these properties and to eliminate the complication in growth and characteristic approach. DFT calculations are generally less computationally intensive than other electronic structure methods as these consider the electron density (ED) rather than individual electron wave functions, making them more accessible for large-scale simulations.

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