Related papers: Free-standing 2D metals from binary metal alloys
The current study reports the design of advanced light-weight materials for high-energy accelerator beampipe applications. The objective is to optimize the combined requirements of high radiation length and stiffness properties of the…
The processing of binary alloys consisting of ferromagnetic Fe and antiferromagnetic Cr by severe plastic deformation (SPD) with different chemical compositions has been investigated. Although the phase diagram exhibits a large gap in the…
Two-dimensional (2D) materials have emerged as promising candidates as photocatalytic materials due to their large surface areas and tunable electronic properties. In this work, we systematically design and screen a series of…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
Gallium oxide (Ga$_2$O$_3$) is a wide-bandgap semiconductor with exceptional electrical and optical properties, making it a promising material for optoelectronic and sensing applications. In this work, we demonstrate for the first time the…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…
We use first principles density functional theory to calculate the electronic structure of the phenylthiolate (S-C$_6$H$_5$) self-assembled monolayer (SAM) on Cu(111) and Au(111) substrates. We find significant lateral dispersion of the SAM…
2D materials with high charge carrier mobility and tunable electronic band gaps have attracted intense research effort for their potential use as active components in nanoelectronics. 2D-conjugated polymers (2DCP) constitute a promising…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
We demonstrate numerically the diffraction-free propagation of sub-wavelength sized optical beams through simple elements built of metal-dielectric multilayers. The proposed metamaterial consists of silver and a high refractive index…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
Disordered alloys of silver and gold have been in the interest of the condensed matter community for decades since they are the prototype of the ideal solid solution due to the chemical similarity of their constituents and due to their…
Next-generation heat-assisted magnetic recording (HAMR) relies on fast, localized heating of the magnetic medium during the write process. Au plasmonic near-field transducers are an attractive solution to this challenge, but increased…
We report results of density-functional theory calculations on the structural, magnetic, and electronic properties of (1x1)-structures of Co on Cu(001) for coverages up to two monolayers. In particular we discuss the tendency towards phase…
We have investigated the radical functionalization of gold surfaces with a derivative of the perchlorotriphenylmethyl (PTM) radical, using two methods: by chemisorption from the radical solution and by on surface chemical derivatization…
Monolayer AlB$_2$ is composed of two atomic layers: honeycomb borophene and triangular aluminum. In contrast with the bulk phase, monolayer AlB$_2$ is predicted to be a superconductor with a high critical temperature. Here, we demonstrate…
Femtosecond laser-induced alloying presents a novel approach to modifying bimetallic systems. Visualizing ultrafast processes during laser-induced alloying is essential to uncover fundamental mechanisms associated with phase…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…