Related papers: Correlated materials design: prospects and challen…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
The optics of correlated disordered media is a fascinating research topic emerging at the interface between the physics of waves in complex media and nanophotonics. Inspired by photonic structures in nature and enabled by advances in…
Machine learning techniques have been widely employed as effective tools in addressing various engineering challenges in recent years, particularly for the challenging task of microstructure-informed materials modeling. This work provides a…
Advanced engineering materials design involves the exploration of massive multidimensional feature spaces, the correlation of materials properties and the processing parameters derived from disparate sources. The search for alternative…
The electronic phase diagrams of many highly correlated systems, and in particular the cuprate high temperature superconductors, are complex, with many different phases appearing with similar-sometimes identical-ordering temperatures even…
A recently developed approach, conditional probability density functional theory (CP-DFT), yields direct access to the exchange-correlation hole of a system, an important correlation function that is not available from any standard DFT…
Topological insulators have become one of the most active research areas in condensed matter physics. This article reviews progress on the topic of electronic correlations effects in the two-dimensional case, with a focus on systems with…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
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…
Many of the fascinating and unconventional properties of several transition-metal compounds with partially filled d-shells are due to strong electronic correlations. While local correlations are in principle treated exactly within the frame…
The development of material acceleration platforms in battery research requires integrating complementary techniques and correlating heterogeneous experimental datasets. Here, this challenge is tackled in a large-scale multimodal program…
The book includes all main physical properties of d- and f-transition-metal systems and corresponding theoretical concepts. Especial attention is paid to the theory of magnetism and transport phenomena. Some examples of non-traditional…
High-entropy alloys, which exist in the high-dimensional composition space, provide enormous unique opportunities for realizing unprecedented structural and functional properties. A fundamental challenge, however, lies in how to predict the…
Two-dimensional (2D) materials have wide applications in superconductors, quantum, and topological materials. However, their rational design is not well established, and currently less than 6,000 experimentally synthesized 2D materials have…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…
Since the announcement in 2011 of the Materials Genome Initiative by the Obama administration, much attention has been given to the subject of materials design to accelerate the discovery of new materials that could have technological…
Interoperability and cross-validation remains a significant challenge in the computational materials discovery community. In this context, we introduce a common input/output standard designed for internal translation by various workflow…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
This paper reviews the new highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The paper highlights several relevant examples of recent advances in the field and provides a roadmap…