Related papers: Quick-start guide for first-principles modelling o…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
Predictions of observable properties by density-functional theory calculations (DFT) are used increasingly often in experimental condensed-matter physics and materials engineering as data. These predictions are used to analyze recent…
We show that a microscopic definition of crystal defect, based on the effective mean single-particle potential energy, makes it possible to detect and visualize various types of local and extended crystal defects and develop an effective…
We present results of an extensive set of first-principles density functional theory calculations of point defect formation, binding and clustering energies in austenitic Fe with dilute concentrations of Cr and Ni solutes.
Understanding the properties and physical phase of the dense strongly interacting matter present in the cores of neutron stars or created in their binary mergers remains one of the most prominent open problems in nuclear astrophysics. While…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
Transmission electron diffraction is a powerful and versatile structural probe for the characterization of a broad range of materials, from nanocrystalline thin films to single crystals. With recent developments in fast electron detectors…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
A conception of inhomogeneous locally random distribution of microdefects in crystalline solids is proposed. A method to calculate some physical properties of solids, containing inhomogeneously distributed defects, is developed. A…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest-lying energy defects of a 2D electron…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
First-principles density-functional calculations within the local-density approximation and the pseudopotential approach are used to study and characterize the ferroelastic phase transition in calcium chloride (CaCl_2). In accord with…
Additive manufacturing of a single crystalline metallic column is studied using molecular dynamics simulations. In the model, a melt pool is incrementally added and cooled to a target temperature under isobaric conditions to build a…
Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…