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We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Van der Waals semiconducting magnets exhibit a cornucopia of physical phenomena originating from the interplay of their semiconducting and magnetic properties. However, a comprehensive understanding of how semiconducting processes and…
Exhaustive study of topological semimetal phases of matter in equilibriated electonic systems and myriad extensions has built upon the foundations laid by earlier introduction and study of the Weyl semimetal, with broad applications in…
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals for water remains a matter of considerable debate. This is…
In a recent Letter [N. Lehto and S. Oberg, Phys. Rev. Lett. 80, 5568 (1998)], Lehto and Oberg investigated the effects of strain fields on the core structure of the 90-degree partial dislocation in silicon, especially the influence of the…
We calculate the van der Waals friction between two semi-infinite solids in normal relative motion and find a drastic difference in comparison with the parallel relative motion. The case of the good conductors is investigated in details…
This Topical Review describes the multitude of unconventional behaviors in the hidden order, heavy fermion, antiferromagnetic and superconducting phases of the intermetallic compound URu$_2$Si$_2$ when tuned with pressure, magnetic field,…
There has been a recent controversy about the high pressure polymorphism of Hafnium (Hf). Unlike, the earlier known {\alpha} $\rightarrow$ {\omega} structural transition at 38 $\pm$ 8 GPa, Hrubiak et al (2012) did not observe it till 51…
One hundred years after its first successful synthesis in the bulk form in 1914, black phosphorus (black P) was recently rediscovered from the perspective of a two-dimensional (2D) layered material, attracting tremendous interest from…
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (\textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness).…
The study on the electronic state of muon as pseudo-hydrogen (represented by the elemental symbol Mu) has long been appreciated as one of the few methods to experimentally access the electronic state of dilute hydrogen (H) in semiconductors…
Two new hypothetical zirconium diboride (ZrB2) polymorphs: (hP6-P63/mmc space group, no.194) and (oP6-Pmmn-space group, no.59), were thoroughly studied under the first-principles density functional theory calculations from the structural,…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
We use the first principles and effective Hamiltonian methods to study the electronic structure and magnetic properties of a recently synthesized layered antiferromagnetic square net topological semimetal EuZnSb$_2$ [1]. The main message of…
Big pores, small pores, ordered pores, random pores, they all have a function and as is often found, show behaviour in new materials that is not always predicted or obvious at the outset. I started my research journey trying to put…
The Thomas-Fermi-Dirac (TFD) approximation and an sp3d5s* tight binding method were used to calculate the electronic properties of a delta-doped phosphorus layer in silicon. This self-consistent model improves on the computational…
In this work we explore experimental signatures of fractional topological insulators in three dimensions. These are states of matter with a fully gapped bulk that host exotic gapless surface states and fractionally charged quasiparticles.…
We use several techniques to probe the wave functions proposed to describe the ${\cal A}$ phases by Das, Das, and Mandal [Phys. Rev. Lett. 131, 056202 (2023); Phys. Rev. Lett. 132, 106501 (2024); Phys. Rev. B 110, L121303 (2024).]. As…
Thin layers of black phosphorus have recently raised interest for their two-dimensional (2D) semiconducting properties, such as tunable direct bandgap and high carrier mobilities. This lamellar crystal of P atoms stacked together by weak…
The biaxial van der Waals semiconductor $\alpha$-phase molybdenum trioxide ($\alpha$-MoO$_3$) has recently received significant attention due to its ability to support highly anisotropic phonon polaritons (PhPs) -infrared (IR) light coupled…