Related papers: New static structures in the strained carbon and b…
We study discrete solitons (kinks) accessible in state-of-the-art trapped ion experiments, considering zigzag crystals and quasi-3D configurations, both theoretically and experimentally. We first extend the theoretical understanding of…
The earlier-developed master equation approach and kinetic cluster methods are applied to study kinetics of L1_0 type orderings in alloys, including the formation of twinned structures characteristic of cubic-tetragonal-type phase…
Suspended chains consisting of single noble metal and oxygen atoms have been formed. We provide evidence that oxygen can react with and be incorporated into metallic one-dimensional atomic chains. Oxygen incorporation reinforces the linear…
We present a comprehensive first-principles investigation of the structural, electronic, and vibrational properties of four layered boron nitride (BN) polymorphs--AA-stacked ($e$-BN), AA$^\prime$-stacked ($h$-BN), ABC-stacked ($r$-BN), and…
Sliding and twisting van der Waals layers with respect to each other gives rise to moir\'e structures with emergent electronic properties. Electrons in these moir\'e structures feel weak potentials that are typically in the tens of…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
The formation of one-dimensional carbon chains from graphene nanoribbons is investigated using it ab initio molecular dynamics. We show under what conditions it is possible to obtain a linear atomic chain via pulling of the graphene…
Employing first-principles modelling and many-body methods, the magnetic properties of spin-1/2 chain compound NaVOPO$_4$ are explored. The extensive first-principles calculations establish an intricate three-dimensionally coupled model…
Out-of-plane polar domain structures have recently been discovered in strained and twisted bilayers of inversion symmetry broken systems such as hexagonal boron nitride. Here we show that this symmetry breaking also gives rise to an…
Transport measurements allow sensitive detection of nanomechanical motion of suspended carbon nanotubes. It has been predicted that when the electro-mechanical coupling is sufficiently large a bistability with a current blockade appears.…
In the era of 2D and quasi-2D quantum materials one needs to model strain at the level of the Hamiltonian as opposed to a semi-classical approach. Corrections to the electronic Hamiltonian due to strain arise from two sources: deformations…
Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal…
We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…
In this study, we investigate effects of boron substitution on the structural and electronic properties of small tungsten clusters using density functional theory (DFT). We construct a series of tungsten boride clusters by replacing…
Interactions between stacked two-dimensional (2D) atomic crystals can radically change their properties, leading to essentially new materials in terms of the electronic structure. Here we show that monolayers placed on an atomically flat…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…