Related papers: Correlated materials design: prospects and challen…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Although the invention of the metamaterials has stimulated the interest of many researchers and possesses many important applications, the basic design idea is very simple: composing effective media from many small structured elements and…
The progress witnessed within the field of quantum computing has been enabled by the identification and understanding of interactions between the state of the quantum bit (qubit) and the materials within its environment. Beginning with an…
Phonons are fundamentally important for many materials properties, including thermal and electronic transport, superconductivity, and structural stability. Here, we describe a method to compute phonons in correlated materials using…
The tremendous amount of wasted heat from solar radiation and industry dissipation has motivated the development of thermoelectric concepts that directly convert heat into electricity. The main challenge in practical applications for…
A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
Novel physics arises when strongly correlated system is driven out of equilibrium by external fields. Dramatic changes in physical properties, such as conductivity, are empirically observed in strongly correlated materials under high…
Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can…
This chapter illustrates the use of defect physics as a conceptual and theoretical framework for understanding and designing battery materials. It starts with a methodology for first-principles studies of defects in complex transition-metal…
Topological phases of quantum matter defy characterization by conventional order parameters but can exhibit quantized electro-magnetic response and/or protected surface states. We examine such phenomena in a model for three-dimensional…
The authors present a quantity termed charge-spin susceptibility, which measures the charge response to spin degrees of freedom in strongly correlated materials. This quantity is simple to evaluate using both standard density functional…
The dynamical mean-field theory (DMFT) is a widely applicable approximation scheme for the investigation of correlated quantum many-particle systems on a lattice, e.g., electrons in solids and cold atoms in optical lattices. In particular,…
While material innovation can enable sustainable development, environmental and social impacts of emerging materials are often assessed only after design choices are "locked in." Here, we argue for a shift in perspective: life cycle…
The development of new materials and structures for extreme conditions including impact remains a continuing challenge despite steady advances. Design is currently accomplished using a sequential approach: an optimal material is first…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…
A key challenge in complex design problems that permeate science and engineering is the need to balance design objectives for specific design elements or subsystems with global system objectives. Global objectives give rise to competing…
We present a coupled continuum formulation for the electrostatic, chemical, thermal and mechanical processes in battery materials. Our treatment applies on the macroscopic scale, at which electrodes can be modelled as porous materials made…
The aim of this paper is to discuss the current status of ecodesign in the industry and its future implications for materials. There is today more and more focus on the environmental impacts of products during their whole life cycle. In…
Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…