arXiv subjects

Jubair Hossan Abir

Publications and source records attributed to Jubair Hossan Abir.

8 recordsLinked to original sources

arXiv2026

Pressure-Driven Evolution of the Physical Properties of Layered Y2GaB and Y2InB MAB Phases: A Comparative First-Principles Study

MAB phases are nanolaminated ternary borides in which strong in-plane M-B bonds and weaker interlayer interactions drive their distinctive stability and functionality. Hydrostatic pressure offers a direct route to tune the in-plane and interlayer interactions that govern the stability and functionality of layered Y2GaB and Y2InB borides. Here, first-principles calculations are used to compare their structural, elastic, thermophysical, electronic, bonding, optical, and vibrational responses from 0 to 20 GPa. Elastic criteria show that Y2GaB is stable at 0, 5, and 10 GPa, whereas Y2InB is stable only at ambient pressure. Within the stable Y2GaB range, compression increases the elastic moduli, acoustic velocities, Debye temperature, and lattice thermal conductivity while reducing the elastic anisotropy. Both compounds are multiband metals and spin-orbit coupling modifies local dispersions without opening a gap. Y2GaB retains nine Fermi-surface sheets from 0 to 10 GPa, whereas Y2InB has eight at ambient pressure, with no pressure-induced topological reconstruction. Charge-density and overlap analyses indicate mixed ionic-covalent Y-B bonding within a delocalized metallic background. Optical parameters are anisotropic. Unit-cell phonon spectra contain positive frequencies at 0 and 10 GPa, although expanded-supercell calculations reveal low-frequency sensitivity. These results establish mechanically viable pressure windows and clarify substitution-driven structure-property relationships for these borides.

cond-mat.mtrl-sci↗

arXiv2026

Multifunctionality in Janus CrMCN4 (M = Si/Ge) Monolayers: Valleytronic Physics, Piezoelectric Response, and Photocatalytic Potential

Two dimensional Janus semiconductors integrating spin-valley coupling, piezoelectricity, and tunable optical responses offer a platform for multifunctional nanodevices. Here, first-principles calculations reveal complementary composition and strain effects in CrSiCN4 and CrGeCN4 monolayers. Both are found to be nonmagnetic direct-gap semiconductors, with gaps of 1.23 and 1.09 eV using the Perdew-Burke-Ernzerhof functional including spin-orbit coupling, respectively. HSE06 hybrid-functional calculations retain the direct-gap character, yielding gaps of 1.46 eV for CrSiCN4 and 1.19 eV for CrGeCN4. Opposite out-of-plane spin character and Berry curvature emerge at K and K'. Biaxial strain reduces the respective gaps from 1.59 to 0.86 eV and 1.44 to 0.63 eV, drives direct-to-indirect transitions, and redshifts absorption while preserving valley spin contrast. CrGeCN4 exhibits larger in-plane piezoelectric response, whereas CrSiCN4 exhibits larger out-of-plane magnitude. Band-edge alignment satisfies the oxygen evolution reaction requirement but provides insufficient driving force for the hydrogen evolution reaction, motivating further strain-induced band-edge modulation toward overall water splitting. These results establish composition and strain as complementary controls for tailoring Cr-based Janus monolayers for valleytronic, optoelectronic, electromechanical, and photocatalytic applications.

cond-mat.mtrl-sci↗

arXiv2026

Phase Switchable Photocatalytic Water Splitting via a Paraelectric-Ferroelectric Transition in Zr2Ge2S6 Monolayer: A Comprehensive Theoretical Insights

Photocatalytic water splitting (PWS) is a promising technology for addressing the global energy crisis and producing renewable and clean hydrogen fuel. Although numerous 2D materials have recently been proposed as potential photocatalysts, effective strategies for regulating photocatalytic reactions and improving energy conversion efficiency remain limited due to performance regulation challenges. Here, using first-principles calculations, we demonstrate that the photocatalytic activity and energy conversion efficiency of a Zr2Ge2S6 monolayer can be effectively tuned through a paraelectric-ferroelectric phase transition. The Zr2Ge2S6 monolayer exhibits excellent structural stability, favorable mechanical properties, a suitable band gap, optimal band edge positions, and broad-spectrum light absorption. Moreover, the Zr2Ge2S6 monolayer exhibits a higher oxidation potential and a stronger driving force for photogenerated holes to promote oxygen evolution reaction (OER) in the ferroelectric phase. In contrast, the paraelectric phase provides photogenerated electrons with a greater reduction potential and driving force for hydrogen evolution reaction (HER). The solar-to-hydrogen conversion efficiency is also strongly influenced by the phase transition, increasing from 7.71% in the paraelectric phase to 15.31% in the ferroelectric phase because of the improved carrier utilization. Our theoretical investigation not only highlights the crucial role of ferroelectric polarization in photocatalytic water splitting but also provides an effective strategy for tuning the photocatalytic properties of 2D ferroelectric materials through ferroelectric switching.

cond-mat.mtrl-sci↗

arXiv2026

Topological Electronic States and Phonon Mediated Superconductivity in Ru Based Ternary Pnictides: ZrRuAs and HfRuP

This study investigates the structural, electronic, mechanical, optical, thermodynamic, and superconducting properties of ZrRuAs and HfRuP. Electronic band structure calculations reveal topological semimetallic behavior in both compounds with several bands crossing the Fermi level. The inclusion of spin orbit coupling lifts band degeneracies in both compounds. The Fermi surface shows both electron and hole segments. The estimated Pugh ratio, Poisson ratio and machinability index indicate that both compounds are ductile in nature and exhibit excellent machinability. Optical results show metallic reflectivity and notable absorption in the ultraviolet region. Thermodynamic analysis indicates stable behavior. The estimated superconducting transition temperatures are 9.75 K for ZrRuAs and 9.03 K for HfRuP that indicates strong coupling conventional superconductivity. The results provide a detailed view of the physical and superconducting properties of ZrRuAs and HfRuP and help to close the existing research gaps in these topological superconducting materials.

cond-mat.mtrl-sci↗

arXiv2026

First-Principles Study of Novel Lead-Free Double Perovskite \b{eta}2SnGeX6 (\b{eta} = K, Rb; X = Cl, Br, I) for thermomechanical, optoelectronic and outstanding thermoelectric applications

In this study, the structural, mechanical, electronic, optical, and thermoelectric properties of the novel lead-free halide double perovskite series beta2SnGeX6 (beta = K, Rb; X = Cl, Br, I) are systematically investigated using density functional theory (DFT). Calculated formation energies, Tolerance factors, and octahedral factors confirm that all six compounds exhibit robust thermodynamic stability within a highly symmetric cubic geometry. Mechanical analysis derived from elastic parameters characterizes the entire series as fundamentally ductile, ensuring high processing elasticity and resistance to micro-cracking during device manufacturing. Electronic band structures reveal direct bandgaps showing exceptional composition-dependent tunability from 1.44 eV down to 0.64 eV via progressive halogen substitution. The wide gap chloride variations are optimized for single-junction photovoltaic absorbers, while the narrower-gap bromide and iodide analogs show immense promise for tandem solar architectures and near-infrared photodetectors. Thermoelectrically, heavy constituent atoms introduce strong lattice anharmonicity and intense high-temperature Umklapp phonon scattering, significantly suppressing lattice thermal conductivity. Combined with low carrier effective masses that optimize electrical transport, the iodide compounds achieve higher power factors and outstanding dimensionless figures of merit (ZT = 2.4 for K2SnGeI6 at 1000 K). Ultimately, these lead-free double perovskite family emerges as an environmentally benign and versatile platform for next-generation green optoelectronics and solid-state waste-heat recovery.

cond-mat.mtrl-sci↗

arXiv2026

Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights

Molecular hydrides have attracted relatively less attention in the search for high Tc superconductors because their hydrogen quasi-molecular units tend to be electronically inactive for superconductivity. In contrast, hydrogen rich compounds under high pressure have been widely considered strong candidates for achieving room-temperature superconductivity. However, their dependence on extreme pressure conditions significantly constrains their practical applicability. This work investigates hydrogen-rich superconducting materials that may be stable under ambient pressure conditions. Motivated by recent studies on the MgZrH2n family, a LiMgZr2H12 structure with Pmmm symmetry was designed. The mechanical, thermodynamic, and dynamical stability of the compound, together with its electronic and optical properties, were systematically investigated using first-principles calculations. Li doping in LiMgZr2H12 significantly increases the hydrogen derived contribution near the Fermi level (EF) and strengthens the electron-phonon coupling constant (λ) compared with MgZrH6. LiMgZr2H12 exhibits a critical temperature of 72.76 K at ambient pressure, which is further enhanced by applying pressure. At 10 GPa the critical temperature increases to 77.3 K. Elastic property analysis shows that the material remains mechanically stable over the pressure range studied (0-10 GPa). It also behaves like a ductile material suitable for current carrying applications. The material has a high machinability index, which is much higher than that of stainless steels. In addition, LiMgZr2H12 exhibits a gravimetric hydrogen storage capacity of 5.36 wt%, indicating its potential as a promising candidate for hybrid hydrogen storage technologies. This work offers a new direction for designing high-Tc hydrides at ambient conditions.

cond-mat.supr-con↗

arXiv2026

Exploring the Thermodynamic, Elastic, and Optical properties of LaRh2X2 (X = Al, Ga, In) low Tc Superconductors through First-Principles Calculations

LaRh2X2 (X = Al, Ga, In) compounds crystallize in a tetragonal layered ThCr2Si2-type structure and belong to a family of low critical temperature superconductors. Using first-principles density functional theory calculations implemented in the CASTEP code, we systematically investigated their structural, mechanical, elastic, electronic, vibrational, thermophysical, and optical properties for the first time. The optimized structural parameters show good agreement with available experimental data. The Born stability criteria and negative formation energies confirm the mechanical and thermodynamic stability of these materials. Poisson and Pugh ratios indicate a ductile nature, while low Debye and melting temperatures together with low Vickers hardness suggest that the compounds are relatively soft. The electronic band structures and density of states reveal metallic behavior. Charge density distribution and Mulliken population analysis indicate mixed covalent, ionic, and metallic bonding. The calculated Fermi surfaces contain both hole-like and electron-like sheets, suggesting possible multiband characteristics. Phonon dispersion analysis confirms the dynamical stability of LaRh2Al2 and LaRh2Ga2, while LaRh2In2 shows dynamical instability associated with a possible structural phase transition. Optical property analysis indicates that these superconductors may be promising candidates for high-density optical data storage applications. The estimated electron-phonon coupling constant of about 0.56 indicates that LaRh2X2 compounds are weakly coupled low critical temperature superconductors.

cond-mat.supr-con↗

arXiv2026

Pressure dependent topological, superconducting, optoelectronic and thermophysical properties of Ta2Se chalcogenide: Theoretical insights

Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles investigation of hydrostatic-pressure tuning in Ta2Se from 0 to 10 GPa, connecting the structural response, mechanical stability, thermophysical indicators, bonding evolution, electronic and optical behavior, lattice dynamics and superconductivity within a single framework. The derived thermophysical descriptors corroborate a pressure-stiffened lattice: density increases, Debye temperature rises, melting temperature is elevated and minimum thermal conductivity increases, whereas the Grüneisen parameter remains within a narrow window, suggesting no anomalous anharmonic softening. Bond population metrics and electron-density-difference analysis revealed a mixed metallic-covalent bonding picture dominated by a robust Ta-Ta metallic backbone, accompanied by pressure-strengthened Ta-Se hybridization. Electronic-structure calculations show persistent metallicity under compression; pressure broadens bands, reduces density of states at the Fermi level, reshapes the Fermi surface and points to a possible Lifshitz-type reconstruction without symmetry breaking. The optical response remained metallic with Drude-like low-energy behavior and pressure-tunable spectral features. The phonon dispersions exhibit no imaginary modes, confirming dynamical stability. Electron-phonon coupling calculations classify Ta2Se as a weak-coupling, phonon-mediated superconductor with Tc around 3.9 K, consistent with available experiments and establish pressure as a practical control knob for stability and superconductivity-relevant descriptors in this metal-rich layered platform.

cond-mat.mtrl-sci↗