Related papers: Comment on "Semiconducting Layered Blue Phosphorus…

Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplored binary V-V compound semiconductor (PN, AsN, SbN, AsP,…

Two-dimensional van der Waals superconductors are attracting much attention owing to their rich phase diagrams including possible unconventional superconductivity. However, they suffer from a lack of reliable methods for identifying their…

The layered WHM - type (W=Zr/Hf/La, H=Si/Ge/Sn/Sb, M=S/Se/Te) materials represent a large family of topological semimetals, which provides an excellent platform to study the evolution of topological semimetal state with the fine tuning of…

Determining the material properties of layered systems like graphite and bigraphene from \emph{ab initio} calculations is very difficult. This is mostly due to the complex van der Waals forces which help bind the layers. Recently,…

Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with…

In a recent preprint Putzke et al. argued that their dHvA data on LiFeAs are in good agreement with DFT calculations and contradict our ARPES results. Here we show that the situation is just the opposite.

Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…

Das, Das, and Mandal (PRL 131, 056202, 2023) examine a wavefunction for nu = 5/2 on a sphere including moderate Landau-Level mixing evaluated perturbatively. The wavefunction they find is not a fractional quantum Hall (FQH) state as…

Modern state-of-the-art techniques allow us to explore the magnetic and electronic structures of cuprates throughout the whole phase diagram, which defines the central questions on their emergent high temperature superconductivity. However,…

These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…

Lamellar structures of transition metal phosphorus trisulfides possess strong intralayer bonding, albeit adjacent layers are held by weak van der Waals interactions. Those compounds received enormous interest due to their unique combination…

Phonon-polaritons (PhPs) in low-symmetry van der Waals materials confine mid-infrared electromagnetic radiation well below the diffraction limit for nanoscale optics, sensing, and energy control. However, controlling the PhP dispersion at…

Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…

We present calculation of the high pressure crystal structures in selenium, including rational approximants to the recently reported incommensurate phases. We show how the incommensurate phases can be intuitively explained in terms of…

This is about the paper by Thawhat Changphas and Nawamin Phaipong in Quasigroups and Related Systems 22 (2014), 193--200.

A tetragonal phase is predicted for Hf2O3 and Zr2O3 using density functional theory. Starting from atomic and unit cell relaxations of substoichiometric monoclinic HfO2 and ZrO2, such tetragonal structures are only reached at zero…

Using combined experimental and computational approaches we show that at 43 GPa and 1300 K gallium phosphide adopts the super-Cmcm structure, here indicated with its Pearson notation oS24. First-principles enthalpy calculations demonstrate…

We apply a range of density-functional-theory-based methods capable of describing van der Waals interactions to weakly bonded layered solids in order to investigate their accuracy for extended systems. The methods under investigation are…

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account for nonlocal correlation effects, including van der Waals…

Atomic and electronic structures of phosphorene nanoribbons are studied within density functional theory. These novel materials present different physical phenomena expected in two very different physical systems: one dimensional metallic…