Related papers: Predicting interface structures: From SrTiO$_3$ to…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
We consider the random deposition of objects of variable width and height over a line. The successive additions of these structures create a random interface. We focus on the regime of heavy tailed distributions of the structure width. When…
We address the energetic stability of the graphene/SiC(0001) interface and the associated binding mechanism by studying a series of low-strain commensurate interface structures within a density functional scheme. Among the structures with…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
We present the results of first-principles calculations on two possible terminations of the (001) surfaces of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals. Atomic structure and the electronic configurations were…
Crystal structure prediction (CSP) for inorganic materials is one of the central and most challenging problems in materials science and computational chemistry. This problem can be formulated as a global optimization problem in which global…
This work provides the community with an easily executable open-source Python package designed to automize the evaluation of Interfacial Phonons (InterPhon). Its strategy of arbitrarily defining the interfacial region and periodicity…
The main focus of this paper is a nonparametric filtering technique for the estimation of interface geometry in bulk materials obtainable from modern imaging measurements. The filtering methodology relies on an assumed hierarchy of…
In an effort to develop a rapid, reliable, and cost-effective method for predicting the structure of single-phase high entropy alloys, a Graph Neural Network (ALIGNN-FF) based approach was introduced. This method was successfully tested on…
Control structure design is an important but tedious step in P&ID development. Generative artificial intelligence (AI) promises to reduce P&ID development time by supporting engineers. Previous research on generative AI in chemical process…
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the ($\bar{1}\bar{1}\bar{1}$) or $(000\bar{1}$) face, depending on the polytype), the onset of…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
The interface of complex oxide heterostructures sets the stage for various electronic and magnetic phenomena. Many of these collective effects originate from the precise structural arrangement at the interface that in turn governs local…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each others electronic properties. Of particular interest is the situation when the…
Establishing the structure-property relationship for grain boundaries (GBs) is critical for developing next generation functional materials, but has been severely hampered due to its extremely large configurational space. Atomistic…
Titanium (Ti) is an adhesion and contact metal commonly used in nanoelectronics and two-dimensional (2D) materials research. However, when Ti is deposited on graphene (Gr), we obtain dramatically different film morphology depending on the…
A simple and efficient interface-fitted mesh generation algorithm is developed in this paper. This algorithm can produce a local anisotropic fitting mixed mesh which consists of both triangles and quadrilaterals near the interface. A new…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
Considerable inroads have recently been made on algorithms to determine the sample potential from four-dimensional scanning transmission electron microscopy data from thick samples where multiple scattering cannot be neglected. This paper…