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Thorium and its compounds (carbides and nitrides) are being investigated as possible materials to be used as nuclear fuels for Generation-IV reactors. As a first step in the research of these materials under irradiation,...

Abstract Two-dimensional ferromagnetic materials hold great promise for advancing low-power, high-integrated spintronic devices due to their atomic flat surfaces and versatile interfacial modulation. However, achieving a...

Abstract Planetary interiors experience high-pressure-high temperature conditions that give rise to unconventional states of matter, reshaping our understanding of planetary dynamics and the generation of magnetic fields...

On-chip photonic networks require adequately spatially ordered matter-photon interconversion qubit sources with emission figures-of-merit exceeding the requirements that would enable the desired functional response of th...

Efforts to harness quantum hardware relying on quantum mechanical principles have been steadily progressing. The search for novel material platforms that could spur the progress by providing new functionalities for solvi...

Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a submonolayer lattice-gas, which mimics a nanoporous environment. In this model, one-dimensional chains of...

Abstract Topological structures in condensed matter systems unlock new possibilities for the development of nanoelectronic devices. However, the potential of antiferroelectrics to host topological features remains largel...

We propose a simple method for generating spin squeezing of atomic ensembles in a Floquet cavity subject to a weak, detuned two-photon driving. We demonstrate that the weak squeezing of light inside the cavity can, count...

We have reported the effect of Co and Ni doping on structural and optical properties of ZnO thin films prepared by RF reactive sputtering technique. The composite targets were formed by mixing and pressing of ZnO, Mn3O4,...

The study explores an eco-efficient synthesis method for hydroxyapatite (HAP) from mineral residues rich in calcium carbonate (CaCO3) and monopotassium phosphate (KH2PO4). The process is based on a chemical reaction in a...

The DArk Matter In CCDs at Modane (DAMIC-M) experiment is designed to searchfor light dark matter (m

The thermal stability of N,N′-bis(1-ethylpropyl)-perylene-3,4,9,10-tetracarboxdiimide (EP-PTCDI) thin films deposited on Cu(100) has been characterized by using scanning tunneling microscopy (STM), X-ray photoelectron ...

Motivated by experiments in nanoscopic systems, we study a generalized Anderson, which consist of two spin degenerate doublets hybridized to a singlet by the promotion of an electron to two conduction bands, as a functio...

As an exceptional nonlinear material, graphene offers versatile appealing properties, such as electro-optic tunability and high electromagnetic field confinement in the terahertz regime, spurring advance in ultrashort pu...

Abstract The catalytic decomposition of ammonia under mild conditions is a promising route for green hydrogen production. However, conventional dissociative ammonia decomposition pathways over metal sites are suffering f...

Abstract In power generation and industries where CO2 emissions are unavoidable, carbon capture, utilisation, and storage is an important tool to offset climate change. Many carbon capture agents are blends of aqueous am...

Abstract We investigate the spin dynamics of a 1D spin-1/2 Heisenberg tetramer chain. Employing a combination of density matrix renormalization group, quantum renormalization group, and perturbation theory techniques, we...

The electronic properties of ultrathin crystals of molybdenum disulfide consisting of N=1,2,…,6 S-Mo-S monolayers have been investigated by optical spectroscopy. Through characterization by absorption, photoluminescenc...

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, varia...

Langreth and Mehl (LM) and co-workers have developed a useful spin-density functional for the correlation energy of an electronic system. Here the LM functional is improved in two ways: (1) The natural separation between...

A correlation-energy formula due to Colle and Salvetti [Theor. Chim. Acta 37, 329 (1975)], in which the correlation energy density is expressed in terms of the electron density and a Laplacian of the second-order Hartree...

Nowadays there are no official in vitro methods to determine TiO2, ZnO or other inorganic elements in sunscreen cosmetics. The objective of this work is to determine the concentration of several inorganic elements in sun...

Current gradient-corrected density-functional approximations for the exchange energies of atomic and molecular systems fail to reproduce the correct 1/r asymptotic behavior of the exchange-energy density. Here we report ...

A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and post-HF energy, and HF and DF gradient calcu...