Related papers: Accelerated search for new ferroelectric materials
Molybdenum clusters, characterised by their unique structure and intriguing catalytic properties, have gained significant attention in recent years. In several existing studies density functional theory (DFT) methods have been used to find…
Moir\'e-twisted materials have garnered significant research interest due to their distinctive properties and intriguing physics. However, conducting first-principles studies on such materials faces challenges, notably the formidable…
Geometric information such as the space groups and crystal systems plays an important role in the properties of crystal materials. Prediction of crystal system and space group thus has wide applications in crystal material property…
Practical density functional theory (DFT) owes its success to the groundbreaking work of Kohn and Sham that introduced the exact calculation of the non-interacting kinetic energy of the electrons using an auxiliary mean-field system.…
An integrated data-driven approach combined with a high-throughput framework based on first-principles calculations was used to discover novel rare-earth-free permanent magnets, focusing on binary alloys. Compounds were screened…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
We report a high throughput computational search for two-dimensional ferroelectric materials. The starting point is 252 pyroelectric materials from the computational 2D materials database (C2DB) and from these we identify 64 ferroelectric…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
Modeling ferroelectric materials from first principles is one of the successes of density-functional theory, and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic…
The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…
Density functional theory (DFT) is a fundamental method for simulating quantum chemical properties, but it remains expensive due to the iterative self-consistent field (SCF) process required to solve the Kohn-Sham equations. Recently, deep…
A central problem of materials science is to determine whether a hypothetical material is stable without being synthesized, which is mathematically equivalent to a global optimization problem on a highly non-linear and multi-modal potential…
Piezoelectric materials are widely used in all kinds of industries such as electric cigarette lighters, diesel engines and x-ray shutters. However, discovering high-performance and environmentally friendly (e.g. lead-free) piezoelectric…
In this study, we formulate a density functional theory (DFT) for systems of labeled particles, considering a two-dimensional bead-spring lattice with a magnetic dipole on every bead as a model for ferrogels. On the one hand, DFT has been…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…
Ferroelectric materials can switch their polarization in response to an applied electric field. In this work, ferroelectricity at the single molecule level is proposed and investigated using density functional theory (DFT) calculations.…
Most of the FFT methods available for homogenization of the mechanical response use the strain/deformation gradient as unknown, imposing their compatibility using Green's functions or projection operators. This implies the allocation of…
We propose a method for crystal structure prediction based on a new structure generation algorithm and on-lattice machine learning interatomic potentials. Our algorithm generates the atomic configurations assigning atomic species to sites…