相关论文: Identifying the ground state structures of point d…
The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…
In this article, we consider quantum crystals with defects in the reduced Hartree-Fock framework. The nuclei are supposed to be classical particles arranged around a reference periodic configuration. The perturbation is assumed to be small…
The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon…
We study the Hartree ground state of a dipolar condensate of atoms or molecules in an three-dimensional anisotropic geometry and at T=0. We determine the stability of the condensate as a function of the aspect ratios of the trap frequencies…
Topological disclinations, crystallographic defects that break rotation lattice symmetry, have attracted great interest and exhibited wide applications in cavities, waveguides, and lasers. However, topological disclinations have thus far…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
Point defects such as interstitials, vacancies, and impurities in otherwise perfect crystals induce complex displacement fields that are of long-range nature. In the present paper we study numerically the response of a two-dimensional…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
The homotopy theory of topological defects in ordered media fails to completely characterize systems with broken translational symmetry. We argue that the problem can be understood in terms of the lack of rotational Goldstone modes in such…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
The fact that a disordered material is not constrained in its properties in the same way as a crystal presents significant and yet largely untapped potential for novel material design. However, unlike their crystalline counterparts,…
Traditionally, phase transitions are explored using a combination of macroscopic functional characterization and scattering techniques, providing insight into average properties and symmetries of the lattice but local atomic level…
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it particularly interesting. Despite many attempts to explain such…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…
The point group symmetry of materials is closely related to their physical properties and quite important for material modeling. However, superlattice materials have more complex symmetry conditions than crystals due to their multilevel…
We study the ground state properties of classical Coulomb charges interacting with a 1/r potential moving on a plane but confined either by a circular hard wall boundary or by a harmonic potential. The charge density in the continuum limit…
The properties of liquid crystals can be modelled using an order parameter which describes the variability of the local orientation of rod-like molecules. Defects in the director field can arise due to external factors such as applied…
We propose a new microscopic model for the $\{001\}$ planar defects in diamond commonly called platelets. This model is based on the formation of a metastable stacking fault, which can occur because of the ability of carbon to stabilize in…