arXiv subjects

Wilayat Khan

Publications and source records attributed to Wilayat Khan.

5 recordsLinked to original sources

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↗

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↗

arXiv2022

An Executable Formal Model of the VHDL in Isabelle/HOL

In the hardware design process, hardware components are usually described in a hardware description language. Most of the hardware description languages, such as Verilog and VHDL, do not have mathematical foundation and hence are not fit for formal reasoning about the design. To enable formal reasoning in one of the most commonly used description language VHDL, we define a formal model of the VHDL language in Isabelle/HOL. Our model targets the functional part of VHDL designs used in industry, specifically the design of the LEON3 processor's integer unit. We cover a wide range of features in the VHDL language that are usually not modelled in the literature and define a novel operational semantics for it. Furthermore, our model can be exported to OCaml code for execution, turning the formal model into a VHDL simulator. We have tested our simulator against simple designs used in the literature, as well as the div32 module in the LEON3 design. The Isabelle/HOL code is publicly available: https://zhehou.github.io/apps/VHDLModel.zip

cs.CL↗

arXiv2018

Ca and S K-edge XANES of CaS calculated by different methods: influence of full potential, core hole and Eu doping

Ca and S K-edge spectra of CaS are calculated by the full-potential Green's function multiple-scattering method, by the FLAPW method, and by the finite difference method. All three techniques lead to similar spectra. Some differences remain close to the edge, both when comparing different calculations with each other and when comparing the calculations with earlier experimental data. We find that using the full potential does not lead to significant improvement over the atomic spheres approximation and that the effect of the core hole can be limited to the photoabsorbing atom alone. Doping CaS with Eu will not affect the Ca and S K-edge XANES of CaS significantly but may give rise to a pre-edge structure not present for clean CaS.

cond-mat.mtrl-sci↗