相关论文: Exploring Dielectric Properties in Models of Amorp…

Boron nitride (BN) is a structurally versatile insulator since it can be found in several crystalline structures with interesting mechanical and electrical properties, making this material attractive for technological applications. Seeking…

Interconnect materials with ultralow dielectric constant, and good thermal and mechanical properties are crucial for the further miniaturization of electronic devices. Recently, it has been demonstrated that ultrathin amorphous boron…

The emerging ferroelectric properties of two-dimensional (2D) heterostructures are at the forefront of science and prospective technology. In moir\'e bilayers, twisting or heterostructuring causes local atomic reconstruction, which even at…

Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…

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…

The screened electron-electron interaction in a multi-band electron system is calculated within the random phase approximation and in the tight-binding representation. The obtained dielectric matrix contains, beside the usual site-site…

Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…

Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

Hexagonal boron nitride (BN) is widely used as a substrate and gate insulator for two-dimensional (2D) electronic devices. The studies on insulating properties and electrical reliability of BN itself, however, are quite limited. Here, we…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

Two-dimensional boron (borophene) is featured by its structural polymorphs and distinct in-plane anisotropy, opening opportunities to achieve tailored electronic properties by intermixing different phases. Here, using scanning tunneling…

We introduce an interatomic potential for hexagonal boron nitride (hBN) based on the Gaussian approximation potential (GAP) machine learning methodology. The potential is based on a training set of configurations collected from density…

The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…

The negatively charged boron vacancy ($\mathrm{V}_{\mathrm{B}}^-$) in hexagonal boron nitride (hBN) has garnered significant attention among defects in two-dimensional materials. This owes, in part, to its deterministic generation,…

The ground-state structures and ferroelectric properties of NbN (N=2-52) have been investigated by a combination of density-functional theory (DFT) in the generalized gradient approximation (GGA) and an unbiased global search with the…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…

We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…

Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…