Y. Saeed

Abbottabad University of Science and Technology

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M. Usman Saeed

Abbottabad University of Science and Technology

A. Shaukat

Continental (Canada)

Fida Rehman

Beijing Institute of Technology

Aziz-Ur-Rahim Bacha

Harbin Institute of Technology

Udo Schwingenschlögl

King Abdullah University of Science and Technology

Nirpendra Singh

Khalifa University of Science and Technology

N. Ikram

Hazara University

Hosam O. Elansary

King Saud University

B. Amin

Abbottabad University of Science and Technology

Shamiala Pervaiz

Abbottabad University of Science and Technology

Cooperative Institutions

Abbottabad University of Science and Technology

King Saud University

University of the Punjab

Pakistan Institute of Engineering and Applied Sciences

Hazara University

COMSATS University Islamabad

King Abdullah University of Science and Technology

University of Azad Jammu and Kashmir

University of Lahore

University of Sargodha

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Stacking effects in van der Waals heterostructures of blueP and Janus XYO (X = Ti, Zr, Hf: Y = S, Se) monolayers

RSC Advances (2021)

Q. Alam M. Idrees Shabbir Muhammad Chuong V. Nguyen Muhammad Shafiq

Using first-principles calculations, the geometry, electronic structure, optical and photocatalytic performance of blueP and XYO (X = Ti, Zr, Hf; Y = S, Se) monolayers and their corresponding van der Waal heterostructures in three possible stacking patterns, are investigated.

10.1039/d0ra10827h

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Citations (11)

Superior thermoelectric response in the 3R phases of hydrated NaxRhO2

Scientific Reports (2014)

Y. Saeed Nirpendra Singh Udo Schwingenschlögl

Density functional theory is used to investigate the thermoelectric properties of the 3R phases of NaxRhO2 for different Na vacancy configurations and concentrations. As compared to the analogous 2H phases, the modified stacking of the atomic layers in the 3R phases reduces the interlayer coupling. As a consequence, the 3R phases are found to be superior in the technologically relevant temperature range. The Rh d(3z(2)-r(2)) orbitals still govern the valence band maxima and therefore determine the transport properties. A high figure of merit of 0.35 is achieved in hydrated Na0.83RhO2 at 580 K by water intercalation, which is 34% higher than in the non-hydrated phase.

10.1038/srep04390

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Citations (13)

Half metallic ferromagnetic and transport behavior of rare earth based CdGd2(S/Se)4 spinels

Materials Today Communications (2024)

Ghulam M. Mustafa Bisma Younas Sadaf Saba N.A. Noor Y. Saeed

WIEN2k

Chalcogen

10.1016/j.mtcomm.2024.109567

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Citations (2)

Ab initio study of electronic, elastic, thermodynamic, photocatalytic properties of double antiperovskite, Cs₆AgBiX₂ (X = Cl, Br, I)

RSC Advances (2024)

Laraib Sajid M. Usman Saeed S. H. Mashadi S. Abid Shamiala Pervaiz

We use DFT to study the structural, electronic, optical, photocatalytic, mechanical, vibrational, and thermodynamical behaviors of new double antiperovskite Cs 6 AgBiX 2 (X = Cl, Br, I).

Antiperovskite

10.1039/d4ra05661b

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Citations (1)

Van der Waals heterostructures of SiC and Janus MSSe (M = Mo, W) monolayers: a first principles study

RSC Advances (2020)

M. Idrees Muhammad Fawad M. Bilal Y. Saeed Chuong V. Nguyen

Favorable stacking patterns of two models with alternative orders of chalcogen atoms in SiC-MSSe (M = Mo, W) vdW heterostructures are investigated using density functional theory calculations. Both model-I and model-II of the SiC-MSSe (M = Mo, W) vdW heterostructures show type-II band alignment, while the spin orbit coupling effect causes considerable Rashba spin splitting. Furthermore, the plane-average electrostatic potential is also calculated to investigate the potential drops across the heterostructure and work function. The imaginary part of the dielectric function reveals that the first optical transition is dominated by excitons with high absorption in the visible region for both heterostructures. Appropriate band alignments with standard water redox potentials enable the capability of these heterostructures to dissociate water into H+/H2 and O2/H2O.

Dielectric function

Chalcogen

10.1039/d0ra04433d

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Citations (24)

Experimental and theoretical study of electronic, magnetic and mechanical properties ofCubic LaMnO₃ under extreme stress

Materials Research Express (2019)

Nisar Ahmed Ayaz Arif Sikandar Khan Surayya Mukhtar M. H. Nasim

Stable LaMnO3 (LMO) is successfully synthesized in cubic phase by hydrothermal process. The x-ray diffraction (XRD) results obtained are Rietveld refined which gives the best fit for cubic symmetry with space group Pm3m. Experimentally obtained lattice parameters were used to further investigate electronic, magnetic and elastic properties under extreme stress using Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method within density functional theory (DFT). The experimentally observed lattice parameter is optimized by different exchange and correlation functional including LSDA, LSDA + U, GGA, and GGA + U. Also, the dynamic mean field theory (DMFT +DFT) is also employed to optimize the lattice parameter at room temperature which is in good agreement with experimental results. The electronic structure of the system depicts a half-metal to metal transition at 40 GPa. Elastic constants result shows that the cubic LMO is stable under hydrostatic pressure up to 50 GPa. This study provides important contribution in understanding the nature of cubic LMO which is a potential candidate for spintronic devices.

Lattice constant

Hydrostatic pressure

Rietveld Refinement

Lattice (music)

Cubic crystal system

10.1088/2053-1591/ab5e04

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Citations (10)

The antibacterial and antioxidant efficacy and neutron sensing potency of 10B enriched hexagonal boron nitride nanoparticles

Materials Science in Semiconductor Processing (2021)

Pervaiz Ahmad Awais Khalid Mayeen Uddin Khandaker Fida Rehman Muhammad Imtiaz Khan

10.1016/j.mssp.2021.106419

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Citations (17)

A close examination of the structure and dynamics of HC(NH₂)₂PbI₃ by MD simulations and group theory

Physical Chemistry Chemical Physics (2016)

Marcelo A. Carignano Y. Saeed S. Assa Aravindh Iman S. Roqan Jacky Even

The formamidinium lead iodide hybrid perovskite is studied using first principles molecular dynamics simulations and further analyzed using group theory. The simulations are performed on large supercells containing 768 atoms under isothermal and fully anisotropic isobaric conditions. Two trajectories, one at 300 K and another at 450 K, were extended for over 50 ps in order to perform a detailed assessment of the rotational dynamics of organic cations. The characteristic rotations of the cation are analyzed by defining two rotation axes. It is found that the formamidinium molecules rotate preferentially around the direction parallel to the line connecting the two nitrogen atoms. The rotational dynamics shows some characteristics already observed in methylammonium lead iodide, like the heterogeneous dynamics at room temperature that disappears at 450 K. The orientational probability of the molecules is explored in terms of an expansion in cubic harmonics up to the 12th order. It reveals a strong directionality at room temperature that relaxes when increasing the temperature. These findings are further rationalized using Landau and group theories suggesting a mixed displacive/order-disorder structural instability at lower temperatures.

Formamidinium

10.1039/c6cp02917e

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Citations (52)

Dielectric relaxation and conduction behaviors of Aurivillius Na0.5Bi4.5Ti4O15 ceramics with Na doping

Rare Metals (2021)

Fida Rehman Jingbo Li Pervaiz Ahmed Muhammad Sheraz Khan Y. Saeed

Aurivillius

10.1007/s12598-020-01634-8

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Citations (9)

Author response for "A DFT study of bandgap tuning in chloro-fluoro silicene"

Uzair Ali Khan M. Usman Saeed Hosam O. Elansary Ihab Mohamed Moussa Aziz-Ur-Rahim Bacha

10.1039/d3ra07452h/v2/response1

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Citations (0)