Iftikhar Ahmad

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Verified

Iftikhar verified their affiliation via an institutional email.

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• PhD (Universiy of Idaho, USA)
• Meritorious Professor at University of Malakand

Two dramatic discrepancies between previous reliable experimental and ab initio DFT results are identified to occur at two different pressures in CeIn3, as discussed through the paper. We physically discuss sources of the phenomena and indicate how to select an appropriate functional for a given pressure. We show that these discrepancies are due to...

In this paper, the structural, elastic, and electronic properties of RIn3 and RSn3 (R = Sm, Eu, Gd) compounds have been investigated using the full potential linearized augmented plane wave plus local orbital method within the density functional theory. The structural properties are investigated using the LDA, GGA, and the band correlated LDA+U and...

Sputter deposited thin film amorphous AlN:Pr (1 at. %) emits in the blue-green (490–530 nm) and red ( ∼ 650 nm) regions of the visible spectrum under electron excitation. The addition of Gd 1 at. % in the film enhances the blue emission by an order of magnitude. The enhancement in the blue region is a result of cathodoluminescence from Gd3+ at 313...

First principle studies of the cubic rare-earth intermetallics RIn3 and RSn3 (R= La, Ce, Pr, Nd) have been carried out within the framework of density functional theory using the full potential linearized augmented plane waves plus local orbital method (FP-LAPW+lo). The calculated structural parameters with different exchange correlation functional...

The Casimir Force acts on the boundaries of two uncharged conductors, which arises from the quantum fluctuation of the vacuum. We explore this effect in a 1D optical lattice under electromagnetically induced chirality. This process breaks the mirror symmetry of the system and traps the atoms through a standing wave generated by a strong control las...

This book is a collection of research work performed in Center for Computational Materials Science, University of Malakand, Pakistan. Different articles on Batteries, Catalysis, Adsorption, Sensing, Synthesis, Drug Delivery are collected in this book

A comparison of the World University Rankings by Times Higher Education (THE), Quacquarelli Symonds (QS), Academic Ranking of World Universities (ARWU) - Shanghai Rankings, and U.S. News & World Report's Best Global Universities Rankings (US News) is presented. This comparison provides clear evidence that QS is the most inconsistent of all the rank...

Quantum computing holds the potential to revolutionize industries, economies, and scientific research by performing tasks deemed impossible for classical computers. This proposal outlines a strategic roadmap for developing quantum computing capabilities in Pakistan, emphasizing the need for awareness, training, infrastructure development, and inter...

The modern world is facing the issue of emerging pollutants for its sustainable development. We report a detailed study on the abatement of ciprofloxacin (CIP) by Be12O12 nanocage. Five different geometries of Be12O12 nanocage with CIP i.e., Com-A, Com-B, Com-C, Com-D and Com-E are optimized. All the complexes show chemisorption with the highest ad...

In this paper, starch‐based porous activated carbon adsorbent (KOH@SAC) is prepared, characterized (by BET, SEM, XRD, FTIR and TGA), and assessed for the removal of broad‐spectrum antibiotics, cefotaxime (CEFO), and ceftriaxone (CEFT), from aqueous solutions. The experimentally measured adsorption capacity of KOH@SAC is 333.76907 ± 6.01983 mg g⁻¹ f...

The future of quantum education lies in inclusivity, accessibility, and innovation. By breaking down traditional barriers and embracing interdisciplinary approaches, we can empower minds and enrich futures. Whether it's enabling a young girl in Swat to dream of designing quantum algorithms or a student in Karachi envisioning breakthroughs in quantu...

We propose a novel scheme to engineer the atomic hyperentangled cluster and ring graph states invoking cavity-QED technique for applicative relevance to quantum biology and quantum communications utilizing the complex quantum networks. These states are engineered using both external quantized momenta states and energy levels of neutral atoms under...

The remarkable structural features and versatile applications of two-dimensional (2D) Janus materials have received considerable attention in recent years, particularly in the field of electronic and optoelectronic, and photocatalysis. In this study, we employed density functional theory (DFT) to comprehensively investigate the structural, electron...

Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heteros...

Ciprofloxacin is used for curing infectious diseases and its residue pollutes the biosphere. We prepared coal-based activated carbon and characterized it by FTIR, SEM, BET, zeta potential, TGA and XRD. Its surface area is (3472 m2 g−1), pore volume (1.568 cm3 g−1) and pore size (1.808 nm) and disordered graphitic nature. The material removed �100%...

A four level chiral medium is considered to analyze and investigate theoretically the reflection/transmission coefficients of right circularly polarized (RCP) beam and left circularly polarized (LCP) beam as well as their corresponding GH-shifts under the effect of compton scattering. Density matrix formalism is used for calculation of electric and...

Cerium doped Mn0.5Zn0.5Fe2O4 spinel nano-magnets were synthesized using sol–gel technique and characterized through x-ray diffraction (XRD), Fourier transform-infrared radiation (FT-IR), impedance analyzer, modulus spectroscopy, scanning electron microscopy (SEM), vibrating sample magnetometer (VSM) and energy dispersive x-ray spectroscopy (EDX). T...

This study investigates the impact of an innovation of admission policy change initiated by one of the authors (Iftikhar Ahmad) in 2010 that allowed pre-medical students to enrol in the physics program. This policy not only significantly increased the declining enrolment but also attracted better students. The enrolment data from the University of...

This article is an eye-opener for all the stakeholders about the unexpected enrolment decline in engineering programs across Pakistan. The study provides enrolment data in pre-engineering programs across various educational boards in Pakistan over a period. Utilising data from multiple sources, including enrolment figures and entry test participati...

The realization of Janus monolayers presents an exciting opportunity to disrupt structural symmetry, opening up novel avenues in the realm of layered materials. While several ternary systems, comprising the group-III monochalcogenides, has been proposed for this purpose, the impact of oxygen interaction on the electronic, thermoelectric and optical...

Coronavirus (COVID-19) is a novel respiratory viral infection, causing a relatively large number of deaths especially in people who underly lung diseases such as chronic obstructive pulmonary and asthma, and humans are still suffering from the limited testing capacity. In this article, a solution is proposed for the detection of COVID-19 viral infe...

A four-level, sodium like atomic medium, driven by a probe and control fields, is used to modify the paraxial vectorial light beam in the medium. A uniform packet of vector arrows is controlled, whose shape is stable and undistorted during propagation, known as vectorial soliton. To the best of our knowledge, significant control over vectorial soli...

In this article we report novel penta-like M 4 P 4 X 2 Y 2 (M = Pd, Pt; X∕ =Y-S, Se, Te) Janus monolayers. The structural stability of the monolayers is double checked by using the phonon spectra and AIMD simulations. After confirming the thermodynamic stability of the monolayers, their structural, mechanical, electronic, and optical properties are...

In this article we report novel composite materials of bucky ball (C 60 fullerene) and III-nitrides (BN, AlN, GaN, InN). The experimental feasibility of the novel composite materials is confirmed through negative binding energies and molecular dynamics simulations performed at 500 K. The structural properties of the novel composites are explored th...

We used DFT simulations for a comprehensive investigation of the stability, corrected electronic band gap, thermodynamic properties and bonding nature of the 2D III-nitrides. The geometry relaxation indicates that all the structures are stable, verified by phonon and molecular dynamics (MD) simulations. The phonon plot shows that all the vibrations...

We consider a physical scheme for the realization of optical lattices that have negative refracting under certain conditions. The lattice is formed by clusters of five-level closed-loop chiral atoms assumed to have a Gaussian density distribution in dipole traps along one or two dimensions. With a suitable combination of strong standing wave contro...

A comprehensive theoretical study has been carried out to examine the electronic and thermoelectric properties of AsXY (where [Formula: see text] = S, Se; [Formula: see text] = Cl, Br, and I) monolayers. The lattice constants of these monolayers are optimized to determine their most stable configurations. The electronic and thermoelectric character...

In this paper, we focus on the Gauss-Bonnet gravity theory, which includes higher curvature corrections to the Einstein-Hilbert action. We investigate the possibility of obtaining a bouncing cosmology in this modified theory of gravity, where the universe contracts until a minimum scale factor and then expands again. We examines four Higher-Order Ga...

Heavy metal ions in aqueous media are highly toxic even in minor quantity, and their removal from solution is considered as one of the serious issues in wastewater treatment. Cr(VI) in aquatic environment is a persistent challenge due to its mobility and severe toxicity. A coal-derived activated carbon (AC) with high surface area (3452.8 m2g−1) is...

The quantized momentum eigenstates of neutral atoms offer high resistance to decoherence and thus suggests a viable alternative for quantum informatics tasks including teleportation. In this work, a scheme is suggested to teleport an unknown superposition of two distinct external momentum states of a neutral atom onto the similar momentum states of...

This study focuses on the investigation of traversable wormhole solutions in the framework of f (G, T) gravity. The Gauss-Bonnet invariant is denoted by G, and T represents the trace of the energy-momentum tensor. By carefully selecting specific forms for the red-shift function and the f (G, T) model, explicit expressions for ordinary matter are de...

A R T I C L E I N F O Keywords: High magneto-optical medium Sensitivity Control and probe fields detuning A B S T R A C T In this manuscript, sensitivity of the surface plasmon polariton waves (SPPs) using angular interrogation is coherently manipulated at the interface of four level high magneto-optical medium and silver metal using prism geometry...

Air pollution in megacities is increasing due to the dense population index, increasing vehicles, industries, and burning activities that negatively impact human health and climate. There is limited study of air pollution in many megacities of the world including Pakistan. Lahore is a megacity in Pakistan in which the continuous investigation of pa...

In this theoretical study we investigate the electronic, optical, and photocatalytic properties of monolayer titanium dioxide (TiO2), nickel dioxide (NiO2), and germanium dioxide (GeO2), as well as the effects of strain and stacking on these monolayers. The first principle calculations were performed using density functional theory (DFT) to determi...

This historical letter was written to the Chairman, Higher Education Commission (HEC) of Pakistan by the then Vice Chancellor of Abbottabad University of Science & technology (Iftikhar Ahmad) in July 2019. The purpose of this letter was a proposal regarding the integration of the government colleges of Pakistan with the public sector universities....

We investigate the electric field gradient (EFG) and structural, electronic and magnetic properties of antiferromagnetic lanthanide-digallides RGa 2 (R=Ce, Pr, Nd, Sm, Gd) using the all-electron augmented-plane-wave + local orbital (APW+LO) method of the density functional theory (DFT). Local density approximation (LDA) and generalized gradient app...

In this manuscript, the Goos-Hänchen shift of the transmitted and reflected probe beam is controlled and modified. Topologically localized regions are reported in the G-H shift by introducing the position and orbital angular momentum dependency in the Rabi frequencies of the control fields. The system parameters along with the azimuthal quantum num...

The cubic perovskite strontium titanate SrTiO3 (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced into this material through doping or atomic defects, STO tends to host polarons: quasiparticles formed by excess charge carriers coupled to the crystal phonon field. Their presence alters the propert...

Application of strain is an important technique to tune the physical properties of materials and make them promising in renewable energy resources and nanoelectronics. Production of hydrogen from water splitting is a possible solution to the energy crises. Low cost and efficient photocatalyst is highly desired to be explored. Through first principl...

In this work, we investigate the coherent control of the Casimir force (CF) in a four-level atomic system under electromagnetically induced chirality. Therefore, we consider two parallel slabs of finite length in a quantum vacuum composed of ensembles of cesium vapor atoms in a four-level double Λ-type atomic configuration. By the use of the quantu...

To overcome environmental problems and the energy crisis, water splitting through solar energy for the production of hydrogen fuel is a promising technique. Efficient and low-cost photocatalyst are highly desired. In the recent era, van der Waal (vdW) heterostructures have gained considerable attention due to their promising properties. Hybrid dens...

In two independent local transmitting channels, we investigate the dynamics of entropy disorder, purity, and entanglement negativity in a two-qubit system with mixed static (STC) and Ornstein–Uhlenbeck (OU) noise. Because the OU and STC noises induce Markovianity and non-Markovianity in two classical channels, respectively, it is initially assumed...

Structural, electronic, elastic and magnetic properties of CaCu3Mn4-xIrxO12 (x = 0, 2 and 4) along with the optical properties of CaCu3Mn4O12 perovskites have been carried out in the framework of density functional theory (DFT). The investigation of structural optimization reveals that CaCu3Mn2Ir2O12 is stable in Pn-3 space group and CaCu3Mn4O12 an...

In this study, all-inorganic two-dimensional Dion–Jacobson halide perovskites (DJ-HPs) CsMX2Y2 (M = Sb, Bi; and X/Y= I/I, I/Br, Br/Br, I/Cl, Br/Cl, Cl/Cl) have been studied for photovoltaic, photoemission and other potential applications in optoelectronic devices using first principle calculations within the framework of density functional theory (...

We propose a novel scheme to engineer maximally entangled four qubits N-photon field W-states through cavity QED technique. The scheme is based on the atomic analogue of Mach–Zehnder interferometer, which consists of high-Q cavities carrying quantized field superposition and serve as atomic beam splitters and atomic mirrors. Here, a stream of two l...

Particulate matter (PM) is among the deadliest air pollutants due to its negative health impacts and environmental harm. This study reports on monthly and seasonal concentrations of PM10, PM2.5, and PM1, along with their ratios. Twelve-day samples were collected once a month in Mingora city (Swat, Pakistan) from January to December 2019 using a low...

Optoelectronic, magnetic and thermoelectric properties of BaLn2ZnO5 (Ln = Eu, Pr, Sm) insulators are investigated by the full-potential linearized augmented-plane wave (FP-LAPW) method. The electronic results show that the BaLn2ZnO5 compounds are wide-band-gap insulators and the optical threshold energies are suitable for the ultraviolet detectors...

The cubic perovsike strontium titanate SrTiO$_3$ (STO) is one of the most studied, polarizable transition metal oxides. When excess charge is introduced to this material, e.g., through doping or atomic defects, STO tends to host polarons: Quasi-particles formed by excess charge carriers coupling with the crystal phonon field. Their presence alters...

In this work, spin-polarized density functional theory calculations are conducted to evaluate the possible applicability of a single Si atom doped boron nitride graphyne-like nansoheet ([email protected]) for reduction of nitrous oxide (N2O). The calculations show that Si-doping in BN graphene is energetically favorable, and the resulting [email pr...

In the present study we used B12N12 nanocage for the removal of ciprofloxacin (CIP) from water using DFT approach. Three positions of CIP are considered for the interaction with B12N12 nanocage i.e. complex-1 (CMP-1), complex-2 (CMP-2) and complex-3 (CMP-3) in aqueous and gas phase. The optimized bond distances show that CMP-1 and CMP-2 interacts s...

Zinc telluride is a versatile wide band gap semiconductor used in many applications. But it has certain limitations like large dimensions and large band gaps, etc. Introducing alkali metal to its bulk lattice (3D) can reduce its dimensions and lanthanide can produces a red shift in the energy gap by converting it into quaternary compounds. The alka...

The development of three-dimensional (3D) hybrid organic–inorganic perovskites has sparked much interest because of their rich light-harvesting capabilities in solar cells. However, the understanding of the electronic and optical properties, particularly the excitonic shifts upon structural phase transition with temperature in these materials, is n...

DFT computations are used for the adsorption of different gases like NH3, CO, CO2, CH2O, PH3, H2S, H2O, SO2, NO, NO2, HCN, CH4, COCl2, N2O, NF3, NCl3, O3 and H2 onto porous hexagonal boron oxide monolayer (ph-BOL) to explore its potentials for gas sensing. The negative adsorption energies (-1.00 to -10.13 kcal/mol) for all complexes demonstrates th...

The catalytic oxidation of toxic carbon monoxide (CO) into carbon dioxide (CO2) is one of the most significant reactions in heterogeneous catalysis and industrial chemistry. Hence, finding efficient and cost‐effective catalysts for CO oxidation is very critical. In this study, the electronic and catalytic properties of a Co atom incorporated B36 cl...

The neutral atoms quantized atomic external momenta states are widely used to avoid the decoherence risk and to complete numerous quantum information protocols such as teleportation. Here we suggest a scheme for the teleportation of an unknown superposition of external atomic quantized momenta states of a neutral atom on the internal energy levels...

The current study investigates the variation and physicochemical properties of ambient particulate matter (PM) in the very important location which lies in the foothills of the Hindu Kush ranges in northern Pakistan. This work investigates the mass concentration, mineral content, elemental composition and morphology of PM in three size fractions, i...

Using density functional (DFT) theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe-M2CO2 (M = Ti, Zr, Hf) van der Waals (vdW) heterostructures. Optimized lattice constant, bond length, band structure and bandgap values, eff...

The conventional teleportation protocol requires a state entangled in only one degree of freedom, while hyperteleportation requires more than single degree of freedom to complete the task. The hyperteleportation schematics are demonstrated only for the photonic systems, where in the present paper we extend the idea to a hyperteleportation protocol...

Application of strain is an important technique to tune the physical properties of materials and make them promising in renewable energy resources and nanoelectronics. Production of hydrogen from water splitting is a possible solution to the energy crises. Low cost and efficient photocatalyst is highly desired to be explored. Through first principl...

Magnesium ion batteries (MIB’s) have the potential to replace the existing lithium ion batteries due to its environment friendly and cost effective nature if anode materials with high theoretical capacity and fast ions diffusion are explored. Using density functional theory, we studied the potential application of penta graphene (PG) as anode mater...

Surface plasmon (SP)—induced spectral hole burning (SHB) at the silver-dielectric interface is investigated theoretically. We notice a typical lamb dip at a selective frequency, which abruptly reduces the absorption spectrum of the surface plasmons polaritons (SPP). Introducing the spontaneous generated coherence (SGC) in the atomic medium, the slo...

Sol–gel technique was adopted to synthesize Sr2−xCoxNi2Fe28−yBiyO46 (x = 0.00, 0.01, 0.02, 0.03, 0.04; y = 0.00, 0.05, 0.10, 0.15, 0.20) X-type hexa-ferrites. The lattice parameters were altered (“a” from 5.886 to 5.851 Å and “b” from 84.637 to 84.672 Å). The force constant was found to decrease with the substitution of Bi3+–Co2+. The dielectric co...

Structural, elastic, electronic and magnetic properties of the transition metals based perovskites SrTMO3 (TM = Mn, Fe, Co, Tc, Ru, Rh, Re, Os, Ir) are investigated using advanced exchange-correlation methods based on density functional theory (DFT). The calculated structural parameters are found consistent with the experiments. The elastic propert...

Recently, there has been a lot of interest in single atom catalysts for removing CO from the environment. Using density functional theory, the reaction pathways and activation barriers for CO oxidation over Al-decorated C24N24 fullerene ([email protected]24N24) are investigated. The results demonstrate that Al incorporation in C24N24 is energetical...

Structural, electronic, optical and magnetic properties of titanium based perovskites La2MTiO6 (M = Co, Ni, Cu and Zn) are investigated in monoclinic phase with space group (P21/n) in the domain of density functional theory (DFT). The generalized gradient approximation plus Hubbard potential (GGA + U) is utilized to study these high correlated elec...

Aluminum doped Cu–Ni based spinel nano-ferrites Cu0.7Ni0.3Fe2-xAlxO4 are synthesized via sol-gel route and characterized by XRD, FTIR, impedance analyzer, EDAX and SEM. Phase analysis reveals a cubic spinel structure having a single phase. SEM images confirms the uniform formation of materials and elemental stoichiometry is confirmed from EDAX spec...

Two-dimensional magnetic materials are high desirable for realizing advanced optoelectronic and spintronic devices. In this paper, we report systematic studies the effects of strain on the electronic structure, magnetic states and optical properties of Mn-doped SnS2 monolayer (ML) by means of first-principles calculations. Ab-initio molecular dynam...

N2O have very noxious effects on environment as greenhouse gas in stratosphere and ozone depleting catalyst in lithosphere and CO is a fatal gas. In this study we used spin polarized density functional theory calculations to investigate the possible action of the Si-coordinated nitrogen doped (Si@C54N4) fullerene as potent catalyst for N2O reductio...

Effect of spin orbit coupling (SOC) on the physical properties of perovskites A3SnO (A = Ca, Sr and Ba) have been studied in the domain of density functional theory (DFT). It is found that SOC effect has great influence on the electronic band structures, optical and thermoelectric properties of these perovskites. Dirac cones are observed in the ban...

We investigated the effects of biaxial strain on electronic structure of ZrS2, ZrSe2, HfS2, HfSe2, ZrSSe and HfSSe monolayers. Similar to ZrS2, ZrSe2, HfS2, HfSe2 monolayers, Janus ZrSSe and HfSSe monolayers are indirect bandgap semiconductors. Tensile strain of 6(8)% transform ZrSSe(HfSSe) monolayer to direct bandgap semiconductor. Based on the ca...

Graphene plasmons (GPs) have opened new perspectives for nanophotonic applications due to their intense fields and low losses at certain frequencies. In this work, we investigate transverse magnetic or p-polarized plasmonic modes supported by a doped graphene sheet cladded between a dielectric and a nanocomposite material in tera Hertz regimes. We...

To tune the physical properties of a material for promising application in nanoelectronics and renewable energy sources, stacking of two dimensional materials via weak van der Waals interaction and application of strain are important techniques. The electronic properties and the band alignment in Janus transition metal dichalcogenides heterostructu...

We propose a physical scheme to realize optical lattices that are symmetric under a combination of parity and time ( PT ) reversal. The PT -symmetric structures can be constructed with periodical gain and loss profiles in a coherently prepared four-level N-type atomic system under the effects of cross-Kerr nonlinearity and Doppler broadening. The a...

We investigate the control over surface plasmon polaritons (SPPs) using the interface between a four-level tripod-type atomic system and a nanocomposite medium under the effect of spontaneously generated coherence (SGC). The absorption and dispersion spectra of SPPs show interesting behavior with SGC effect at the interface. Skin depth of SPPs can...

We investigate magneto-optical rotation (MOR) of surface plasmon polaritons (SPPs) at the interface of a metal and a four-level atomic system. The MOR of SPPs can be controlled and modified with the intensity and frequency of the applied fields. We show the birefringence enhancement of the weak probe fields propagating through the atomic medium in...

The high-risk organic pollutants produced by industries are of growing concern. The highly porous coal-based activated carbon (AC) having a specific surface area of 3452.8 m²/g is used for the adsorption of azo dye from synthetic solution. The sorbent is characterized through BET, SEM, TEM, XRD, FT-IR, TGA, and zeta potential. The sorbent exhibits...

Electronic band structure, spontaneous polarization, hyperfine fields and electric field gradients (EFG) of the desirable multiferroic BiFeO3 (BFO) are explored in R3c space group, using density functional theory. Improved TB-mBJ approach resolves the long-standing inconsistency between the theoretical and experimental band gap nature and value of...

Recently, there has been a lot of interest in single atom catalysts for removing CO from the environment. Using density functional theory, the reaction pathways and activation barriers for CO oxidation over Al-decorated C24N24 fullerene (Al@C24N24) are investigated. The results demonstrate that Al incorporation in C24N24 is energetically favorable...

Sputter deposited thin film amorphous AlN:Pr ͑1 at. % ͒ emits in the blue-green ͑490-530 nm͒ and red ͑ϳ650 nm͒ regions of the visible spectrum under electron excitation. The addition of Gd 1 at. % in the film enhances the blue emission by an order of magnitude. The enhancement in the blue region is a result of cathodoluminescence from Gd 3+ at 313...

In this article, elpasolite perovskites, Cs2NaMCl6 (M = In, Tl, Sb, Bi), are investigated using density functional theory (DFT). Structural properties like lattice constants and bond lengths are in agreement with the available experimental data. Electronic properties are calculated by several DFT exchange-correlation approximations, and it is found...