arXiv subjects

Sikander Azam

Publications and source records attributed to Sikander Azam.

15 recordsLinked to original sources

arXiv2026

Fully compensated ferrimagnetic triferroics and multistate transport in hidden-phase wurtzite MnSe monolayer

Fully compensated ferrimagnets (fFIMs) have attracted interest due to their compensated moments and nonrelativistic spin splitting across the Brillouin zone. Known fFIMs, however, are mostly restricted to complex three-dimensional (3D) systems or require external fields in two-dimensional (2D) heterostructures, leaving intrinsic fFIM monolayers unexplored. We identify a hidden-phase MnSe monolayer, derived from the (001) planes of wurtzite, as an intrinsic fFIM featuring inequivalent sublattices not linked by any symmetry. It is a unipolar magnetic semiconductor (UMS) with perpendicular magnetic anisotropy (528.60 * 10^-3 eV per unit cell) and simultaneously exhibits ferroelectricity (polarization 4.63 * 10^-10 C/m) and ferroelasticity (signal 61%), with barriers of 7.6 * 10^-3 and 0.10 eV/f.u., respectively, establishing a single-phase triferroic system. The ground fFIM UMS characteristics are robust against strain up to 3%. The In2Se3/MnSe heterostructure enables nonvolatile electrical control between semiconducting and metallic states. Constructed tunnel junctions exhibit giant tunneling magnetoresistance (2.98 * 10^5%), electroresistance (6.97 * 10^14%), elastoresistance (7.95 * 10^4%), and near-perfect spin filtering (~100%). Collectively, this spontaneous 2D fFIM with coexisting triferroic orders provides a promising platform for ultrahigh-density, low-power, and miniaturized memory devices.

physics.app-ph↗

arXiv2026

Dynamical stability and multifunctional properties of Ni2+/Pr3+ co-doped CsPbCl3 perovskite: insights from first-principles lattice dynamics and carrier transport

All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study Ni2+/Pr3+ co-doping in CsPbCl3. Results show Ni2+ substitutes for Pb2+ at the B-site and Pr3+ for Cs at the A-site, keeping charge balance. Co-doping stabilizes the lattice, raises formation energies of halogen and metal vacancies, and reduces deep defect levels in the band gap. Phonon dispersion confirms that both pristine and co-doped CsPbCl3 are dynamically stable. Ni2+/Pr3+ co-doping suppresses low-energy vibrations and causes mode splitting in the 3 to 5 THz range, increasing phonon scattering and lowering lattice thermal conductivity. Mechanical analysis reveals higher elastic constants and bulk modulus, while ductility remains unchanged. Electronic structure calculations reveal Ni-3d and Pr-4f states at the band edges, reducing effective carrier mass and passivating vacancy states. Optical absorption is red-shifted, and the high-frequency ({\epsilon} = 2.4) and low-frequency ({\epsilon} = 7.4) dielectric constants are distinct. Transport analysis finds higher carrier mobility due to lighter effective masses. Altogether, Ni2+/Pr3+ co-doping reduces defect concentrations and improves the optoelectronic properties of CsPbCl3.

cond-mat.mtrl-sci↗

arXiv2026

Balancing Thermodynamics, Kinetics, and Reversibility in Ti-Doped MgB2H8: A First-Principles Assessment of a Practical Solid-State Hydrogen Storage Material

Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are attractive due to their high hydrogen density, but their practical use is limited by slow hydrogen diffusion and unfavorable desorption thermodynamics. In this work, we present a first-principles study of pristine and Ti-doped MgB2H8 as a solid-state hydrogen storage material. Density functional theory calculations show that pristine MgB2H8 has a high gravimetric hydrogen capacity of about 14.9 wt percent, but also a relatively high hydrogen desorption enthalpy of about 42 kJ per mol H2 and diffusion barriers around 0.5 eV, which limit its performance at moderate temperatures. Substitutional doping with Ti at the Mg site improves these properties while maintaining structural stability. The doped system retains a high hydrogen capacity of about 10.4 wt percent and shows a reduced desorption enthalpy of about 36 kJ per mol H2, placing it within a favorable thermodynamic range for hydrogen release. Nudged elastic band calculations show a reduction in hydrogen migration barriers to about 0.38 eV, indicating improved diffusion kinetics. Phonon and elastic analyses confirm that Ti doping preserves stability. Electronic structure analysis shows that Ti 3d states near the Fermi level weaken B-H bonding and stabilize intermediate hydrogen configurations, explaining the improved behavior. These results identify Ti-doped MgB2H8 as a promising hydrogen storage material.

cond-mat.mtrl-sci↗

arXiv2026

Tailoring the Optoelectronic, Photocatalytic, Thermoelectric and Thermodynamic Properties of Halides Li2InBiX6 (X = Cl, Br, I) for Energy Conversion: A DFT Study

Double perovskite halides are emerging as promising materials for a wide range of applications, particularly in renewable energy technologies such as solar cell devices, thereby contributing to addressing global energy demands. In this work, the structural, electronic, optical, dielectric, thermoelectric, and photocatalytic properties of Li2InBiX6 (X = Cl, Br, I) halides are systematically investigated using density functional theory. The calculated formation energies confirm the thermodynamic stability of these compounds in the cubic phase. The studied materials exhibit semiconducting behavior with direct bandgaps of 1.7 eV, 1.3 eV, and 1.1 eV for Li2InBiCl6, Li2InBiBr6, and Li2InBiI6, respectively. The complex dielectric function is analyzed to explore their optical response, revealing strong absorption in the infrared and visible regions, indicating suitability for optoelectronic applications. Thermoelectric properties, including the Seebeck coefficient, electrical conductivity, and figure of merit (ZT), are evaluated over a temperature range of 30 to 800 K. The relatively small bandgaps contribute to enhanced thermoelectric performance, reflected in improved power factors. Furthermore, photocatalytic analysis indicates that Li2InBiX6 compounds are suitable candidates for water oxidation reactions within the pH range of 0 to 7. Overall, the combined thermoelectric and optical performance highlights these double perovskite halides as promising materials for future energy conversion applications.

cond-mat.mtrl-sci↗

arXiv2025

Defect-Engineered Multifunctionality in Cu-Doped Bi2Te2: Interplay of Thermoelectric, Piezoelectric, and Optoelectronic Properties from First-Principles Insights

Defect engineering can improve the linked charge, spin, and lattice behavior of thermoelectric topological insulators. Using density functional theory with spin orbit coupling, we study structural, electronic, optical, thermoelectric, piezoelectric, and charge density features of pristine and Cu doped Bi2Te3. Cu substitution slightly expands the lattice and lowers the total energy minimum, which stabilizes the structure. The density of states shows that Cu d and Te p hybridization creates sharp states near the Fermi level, raising the carrier concentration and supporting higher Seebeck coefficient and power factor. Transport calculations show an increase in the Seebeck coefficient from about 180 microvolts per kelvin in pristine Bi2Te3 to about 220 microvolts per kelvin at 300 K while keeping the electrical conductivity nearly unchanged. Optical spectra reveal strong low energy absorption and very large static dielectric constants (greater than 600), indicating tunable light matter coupling. The piezoelectric coefficient e33 rises from 0.19 C/m2 in pristine Bi2Te3 to 0.38 C/m2 at 5 percent Cu and 0.51 C/m2 at 10 percent Cu, reflecting symmetry breaking and strain driven polarization. Charge density difference maps show anisotropic redistribution, with Cu donating about 0.8 electrons mainly to Te sites, which enhances p type behavior and phonon scattering. Overall, Cu doping reshapes Bi2Te3 into a multifunctional material with coupled thermoelectric, piezoelectric, and optical responses suitable for hybrid energy harvesting, infrared detection, and spin based devices.

cond-mat.mtrl-sci↗

arXiv2025

Engineering Multifunctional Response in Monolayer Fe3O4 via Zr Adsorption: From Half-Metallicity to Enhanced Piezoelectricity

Two-dimensional (2D) magnetic oxides are increasingly studied for their multifunctional potential in fields like spintronics, optoelectronics, and energy conversion. In this research, we conduct a detailed first-principles study of pure monolayer Fe3O4 and its modification through Zr adsorption at two sites: on top of an Fe atom and at the bridge between Fe atoms. Using spin-polarized density functional theory with the GGA plus U method, we examine how adsorption affects structure, electronic, magnetic, optical, elastic, and piezoelectric properties. The original monolayer shows half-metallicity, strong spin polarization, and a moderate in-plane piezoelectric effect. Zr adsorption causes local lattice distortions and orbital hybridization, resulting in intermediate electronic states, a reduced bandgap, and increased optical absorption in both spin channels. Notably, Zr at the bridge site greatly enhances dielectric response, optical conductivity, and piezoelectric coefficients, tripling e11 compared to the pristine layer. Elastic constants indicate mechanical softening after functionalization, and energy loss spectra display shifts in plasmon resonance. These findings suggest Zr adsorption offers a controllable, non-destructive way to tune spin, charge, and lattice interactions in Fe4O4 monolayers, connecting magnetic, optical, and piezoelectric functionalities within a single 2D material platform.

cond-mat.mtrl-sci↗

arXiv2025

Intermediate-Band Formation in Tm3+-doped Ca2SnO4: A Wide-Gap Oxide Host for Visible-Light Absorption and Energy Applications

Rare earth doping is an effective way to convert chemically stable oxides into multifunctional materials with coupled electronic, optical, and magnetic properties. We present first principles calculations of pristine and Tm3+ doped Ca2SnO4 to understand how localized 4f states change the structural, electronic, magnetic, and optical behavior of the host. Pristine Ca2SnO4 is a mechanically stable, wide band gap insulator with mostly ionic covalent bonding and diamagnetic character. Replacing Ca2+ with Tm3+ introduces several key changes: (i) localized Tm 4f states create intermediate levels inside the wide gap, reducing the optical band gap; (ii) exchange and spin orbit interactions generate strong local magnetic moments and spin asymmetry near the conduction band; (iii) electron localization function analysis shows enhanced covalency and electron pockets that stabilize luminescent centers; and (iv) the optical response shows visible range absorption, refractive index features, and low energy plasmon peaks while maintaining high energy dielectric stability. These effects make Tm doped Ca2SnO4 a mechanically robust, optically tunable, and magnetically active oxide phosphor suitable for red emission, intermediate band photovoltaics, and spin photon coupling. More broadly, our results show how targeted rare earth substitution can enable multifunctionality in wide gap stannates and guide the design of next generation spintronic photonic oxides.

cond-mat.mtrl-sci↗

arXiv2025

Rare-Earth Engineering of NaAlO3 Perovskites Unlocks Unified Optoelectronic, Thermoelectric, and Spintronic Functionalities

Perovskite oxides are promising for energy and quantum technologies, but wide-gap hosts such as NaAlO3 suffer from deep-UV absorption and limited carrier transport. Using first-principles GGA+U+SOC calculations, we investigate Eu3+-, Gd3+-, and Tb3+-doped NaAlO3 and evaluate their electronic, optical, elastic, and thermoelectric properties. Rare-earth substitution is thermodynamically favorable (formation energies 1.2-1.6 eV) and induces strong f-p hybridization, reducing the pristine band gap (about 6.2 eV) to about 3.1 eV for Tb. Spin-resolved band structures reveal Gd-driven half-metallicity, Eu-induced spin-selective metallicity, and Tb-stabilized p-type semiconducting behavior. The optical spectra show a red-shifted absorption edge (about 2.0-2.2 eV), a large static dielectric response (epsilon1(0) about 95 for Eu), and plasmonic resonances near 4 eV, enabling visible-light harvesting. Elastic analysis indicates mild lattice softening with preserved ductility (Pugh ratio B/G about 1.56-1.57). Thermoelectric performance is enhanced, with Seebeck coefficients greater than 210 uV/K for Eu and Tb and ZT about 0.45 at 500 K. These results identify rare-earth-doped NaAlO3 as a multifunctional perovskite platform for photovoltaics, photocatalysis, thermoelectrics, and spintronics.

cond-mat.mtrl-sci↗

arXiv2025

Orbital-Engineered Spin Asymmetry and Multifunctionality in Eu-Activated CaAlSiN$_3$: A First-Principles Roadmap to Optical-Thermoelectric Fusion

Rare-earth-doped nitride phosphors are promising materials for solid-state lighting and photonic applications due to their thermal stability, sharp emission lines, and strong UV-blue absorption. In this work, we present a first-principles density functional theory (DFT) study, using the GGA+U approach, of pristine and Eu3+-doped CaAlSiN3 at doping levels of 8.5% and 17%. Electronic structure calculations show that Eu incorporation introduces localized 4f states within the band gap, leading to band-gap narrowing and enabling red photoluminescence through the 5D0 -> 7F2 transition. Spin-polarized density of states and spin density mapping confirm the magnetic nature of Eu3+, while charge density, Bader analysis, and electron localization function (ELF) indicate mixed ionic-covalent bonding and charge transfer from Eu to neighboring N and Al atoms, stabilizing the doped lattice. Optical spectra, including dielectric function, absorption, refractive index, and reflectivity, reveal red-shifted absorption edges and enhanced visible-range light-matter interactions, consistent with experimental red to near-infrared emission. Formation energy analysis confirms the thermodynamic feasibility of Eu substitution, while elastic constants and Pugh's ratio indicate mechanical robustness and ductility. Thermoelectric transport properties, obtained using WIEN2k and BoltzTraP, suggest that moderate Eu3+ doping improves the power factor and reduces lattice thermal conductivity through disorder scattering. These results establish Eu-doped CaAlSiN3 as a stable and efficient red-emitting phosphor for white light-emitting diodes (WLEDs) and provide theoretical insights for crystal site engineering in advanced optoelectronic materials.

cond-mat.mtrl-sci↗

arXiv2025

Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT

We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and thermodynamically stable, exhibiting negative formation energies of -2.6 eV (Sc2BeS4) and -2.2 eV (Sc2BeSe4). They feature direct band gaps of 1.8 eV and 1.2 eV, respectively, within the TB-mBJ approximation, indicating strong visible-light absorption. Optical analysis reveals high static dielectric constants (9.0 for S and 16.5 for Se), absorption peaks near 13.5 eV, and reflectivity below 30 percent. Thermoelectric calculations predict p-type conduction with Seebeck coefficients reaching 2.5e-4 V/K and electrical conductivities of 2.45e18 and 1.91e18 (Ohm m s)^-1 at 300 K. Power factors approach 1.25e11 W/K^2 m s, with a maximum dimensionless figure of merit (ZT) of 0.80 at 800 K. Calculated Debye temperatures (420 K for Sc2BeS4 and 360 K for Sc2BeSe4) imply low lattice thermal conductivity. These findings establish Sc2BeX4 chalcogenides as promising materials for photovoltaic and thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2025

High-Pressure DFT Study of BeX (X = S, Se, Te): Phonon Spectra, Optical Properties, and Thermodynamic Stability for Advanced Optoelectronic Applications

We present a comprehensive first-principles investigation of the structural, electronic, optical, and thermodynamic properties of BeX compounds (X = S, Se, Te) under hydrostatic pressures ranging from 0 to 10 GPa. Calculations were performed using density functional theory (DFT) within the Generalized Gradient Approximation (GGA) using the Perdew-Burke-Ernzerhof (PBE) functional, as implemented in the CASTEP code. Phonon dispersion analyses confirm the dynamical stability of all compounds across the studied pressure range, as indicated by the absence of imaginary frequencies throughout the Brillouin zone. The electronic band structure reveals pressure-induced band modifications, with BeS retaining the widest bandgap. Optical properties, including the dielectric function, absorption coefficient, reflectivity, and energy loss spectra, were computed for photon energies up to 30 eV. The materials exhibit strong optical absorption in the ultraviolet region, suggesting potential for UV optoelectronic applications. Thermodynamic parameters such as Debye temperature, heat capacity, and entropy were evaluated, showing pressure-dependent trends. Notably, increasing pressure leads to reduced atomic vibrations and heat capacity, while the Gibbs free energy exhibits a consistent slope with temperature, reflecting entropy variation. These results highlight the suitability of BeX compounds for pressure-sensitive optoelectronic and thermoelectric devices, as well as thermal barrier applications.

cond-mat.mtrl-sci↗

arXiv2025

Vanadium-Engineered Co2NiSe4 Nanomaterial: Coupled Thermoelectric, Piezoelectric, and Electronic Optimization via DFT+U for Advanced Energy Applications

To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and optical properties of pristine and vanadium-doped Co2NiSe4 by first-principles density functional theory (DFT + U ). It addresses the use of vanadium substitution to tailor the material, its performance and the inclusion of diverse fields by changing its electronic structure and its bonding properties. It can be seen in the results that V doping improves electrical conductivity and magnetic ordering because of a higher density of states and a stronger spin polarization at the Fermi level. Thermodynamic calculations show enhanced entropy stabilization at high temperatures and, mechanical analysis suggests an enhanced elastic moduli that proves the enhanced structural integrity without affecting ductility. The thermoelectric properties have been greatly improved realize an optimal ZT of ~1.1 at 900 K with 5 at.% V doping owing to an ideal combination of Seebeck coefficient, electrical conductivity, and inhibited thermal conductivity. Also, optical analysis reveals that expanded absorption spectra, increased dielectric response, adjustable reflectivity and energy loss spectra, optical properties can be used in photonic, and other optoelectronic devices. Better piezoelectric coefficients due to its effectiveness when doped also appeal to the usefulness of its application in nanoscale electromechanical systems. The combination of these results makes V-doped Co2NiSe4, a versatile material platform of next-generation energy storage, thermoelectric generation, and novel multifunctional sensors.

cond-mat.mtrl-sci↗

arXiv2025

Illuminating Stability and Spectral Shifts: A DFT+U Study of Eu-Doped ZnWO$_4$ for Visible-Light Optoelectronics

Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitable for next-generation optoelectronic and phosphor applications. Among these, ZnWO$_4$ has emerged as a promising host matrix; however, the role of europium (Eu) substitution in modulating its optoelectronic behavior remains underexplored. In this work, we employ spin-polarized density functional theory (DFT) within the GGA+U framework to investigate the structural, electronic, and optical properties of pristine ZnWO$_4$ and Eu-doped ZnWO4 systems. Phonon dispersion analysis confirms dynamical stability for both pristine and doped structures. Eu doping reduces the bandgap, introduces new localized states near the Fermi level, and significantly alters the density of states, thereby enhancing electronic transitions. The optical response reveals a broadened dielectric function, red-shifted absorption edge, and intensified extinction coefficient, consistent with the presence of Eu 4f states. Additionally, reflectivity and energy-loss spectra indicate improved photon-phonon coupling and optical tunability upon doping. These findings highlight that Eu incorporation not only stabilizes the ZnWO$_4$ lattice but also tailors its optoelectronic features, positioning Eu-doped ZnWO4 as a potential candidate for white-light-emitting diodes (w-LEDs) and related optoelectronic technologies.

cond-mat.mtrl-sci↗

arXiv2025

First-principles investigation of Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$: unveiling their potential for hydrogen storage through mechanical and optoelectronic properties

This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges associated with predicting accurate electronic properties in materials containing heavier elements such as cesium, spin-orbit coupling (SOC) effects have been incorporated into our calculations. The mechanical robustness of both Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$, as demonstrated by their mechanical properties, highlights these materials as promising candidates due to their stability in hydrogen storage applications. Anisotropic factors show that all materials exhibit anisotropy, suggesting a directional dependency in their properties. The Pugh ratio indicates that Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$ are brittle materials. Based on the calculated band gap, the electronic band structure analysis, conducted using both HSE06 and GGA-PBE, shows that Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$ are wide-bandgap materials. Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$ exhibit the highest optical conductivity, absorption coefficient, and energy loss function among optoelectronic materials, emphasizing their superior absorption and electron transfer capabilities. The hydrogen storage capacity has been evaluated for practical applications; Rb$_{2}$CaH$_{4}$ and Cs-doped Rb$_{2}$CaH$_{4}$ show the highest gravimetric and volumetric capacities.

cond-mat.mtrl-sci↗

arXiv2025

Band Structure Engineering, Optical, Transport, and Photocatalytic Properties of Pristine and Doped Nb3O7(OH): A Systematic DFT Study

Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily. This study presents a systematic analysis of pristine and doped Nb3O7(OH) based on recent developments in related research. The current study summarizes the modeling approach and computationally used techniques for doped Nb3O7(OH) based photocatalysts, focusing on their structural properties, defects engineering, and band structure engineering. This study demonstrates that the Trans-Blaha modified Becke Johnson approximation (TB-mBJ) is an effective approach for optoelectronic properties of pristine and Ta/Sb-doped Nb3O7(OH). The generalized gradient approximation is used for structure optimization of all systems studied. Spin-orbit (SO) coupling is also applied to deal with the Ta f orbital and Sb d orbital in the Ta/Sb-doped systems. Doping shifts the energetic band positions and relocates the Fermi level i.e. both the valence band maximum and the conduction band minimum are relocated, decreasing the band gap from 1.7 eV (pristine), to 1.266 eV (Ta-doped)/1.203 eV (Sb-doped). Moreover, doped systems shift the optical threshold to the visible region. Transport properties like effective mass and electrical conductivity are calculated, reflecting that the mobility of charge carriers increases with the doping of Ta/Sb atoms.The reduction in the band gap and red-shift in the optical properties of the Ta/Sb-doped Nb3O7(OH) to the visible region suggest their promising potential for photocatalytic activity and photoelectrochemical solar cells.

cond-mat.mtrl-sci↗