相关论文: Native Point Defects in Antiferromagnetic Phases o…

We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

The semiconducting behaviour and optoelectronic response of gallium nitride is governed by point defect processes, which, despite many years of research, remain poorly understood. The key difficulty in the description of the dominant…

The family of atomically thin magnets holds great promise for a number of prospective applications in magneto-optoelectronics, with CrI$_3$ arguably being its most prototypical member. However, the formation of defects in this system…

This paper presents first principles calculations of paramagnetic cubic CrN$_x$ with the aim to provide deeper insight into recently published transmission electron microscopy-based study on this material. Among several types of point…

In this study, we employ a first-principles approach to conduct a comprehensive investigation of the properties of nine common native point defects in cubic boron nitride. This analysis combines standard semi-local and dielectric hybrid…

Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…

Equation of state for chromium nitride has been debated in the literature in connection with a proposed collapse of its bulk modulus following the pressure induced transition from the paramagnetic cubic phase to the antiferromagnetic…

Defects are crucial in determining a variety of material properties especially in low dimensions. In this work, we study point defects in monolayer alpha-phase Ruthenium (III) chloride (alpha-RuCl3), a promising candidate to realize quantum…

Noncollinear magnetic moments in antiferromagnets (AFM) lead to a complex behavior of electrical transport, even to a decreasing resistivity due to an increasing temperature. Proper treatment of such phenomena is required for understanding…

Magnetic properties of graphene with randomly distributed magnetic defects/vacancies are studied in terms of the Kondo Hamiltonian in the mean field approximation. It has been shown that graphene with defects undergoes a magnetic phase…

Simulations of defects in paramagnetic materials at high temperature constitute a formidable challenge to solid state theory due to the interaction of magnetic disorder, vibrations, and structural relaxations. CrN is a material where these…

We present a theoretical analysis of the role that strain plays on the electronic structure of chromium nitride crystals. We use LSDA+U calculations to study the elastic constants, deforma- tion potentials and strain dependence of electron…

In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving…

Using magnetization measurements, we show that point defects in graphene - fluorine adatoms and irradiation defects (vacancies) - carry magnetic moments with spin 1/2. Both types of defects lead to notable paramagnetism but no magnetic…

The presence of a point defect typically breaks the stoichiometry in a semiconductor. For example, a vacancy on an A-site in an AB compound makes the crystal B-rich. As the stoichiometry changes, so do the chemical potentials. While the…

A model for describing structural pointlike defects in nanoscaled ferromagnetic materials is presented. Its details are explicitly developed whenever interacting with a vortex-like state comprised in a thin nanodisk. Among others, our model…

A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…

First-principles calculations of substitutional defects and vacancies are performed for zigzag-edged hybrid C/BN nanosheets and nanotubes which recently have been proposed to exhibit half-metallic properties. The formation energies show…