Related papers: Identification of High-Dielectric Constant Compoun…
The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (\textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness).…
Silicon (Si) is one of the most extensively studied materials owing to its significance to semiconductor science and technology. While efforts to find a new three-dimensional (3D) Si crystal with unusual properties have made some progress,…
Although the richness of spatial symmetries has led to a rapidly expanding inventory of possible topological crystalline (TC) phases of electrons, physical realizations have been slow to materialize due to the practical difficulty to…
Materials discovery is a computationally intensive process that requires exploring vast chemical spaces to identify promising candidates with desirable properties. In this work, we propose using quantum-enhanced machine learning algorithms…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
Solid-state electrolytes (SSE) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state batteries. Yet, SSE…
While many piezoelectric materials are known, there is still great potential to improve on the figures of merit of existing materials through compositional doping, forming solid solutions. Specifically, it has been shown that doping and…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…
Electron dynamics in the bulk of large band gap dielectric crystals induced by intense femtosecond laser pulses at 800 nm is studied. With laser intensities under the ablation threshold (a few 10 TW/cm\textsuperscript{2}), electrons with…
The thermoelectric performance of materials exhibits complex nonlinear dependencies on both elemental types and their proportions, rendering traditional trial-and-error approaches inefficient and time-consuming for material discovery. In…
High-throughput experimentation enables efficient search space exploration for the discovery and optimization of new materials. However, large search spaces of, e.g., compositionally complex materials, require decreasing characterization…
We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for many applications in catalysis, nonlinear optics and…
The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…
The discovery of high-performance thermoelectric (TE) materials for advancing green energy harvesting from waste heat is an urgent need in the context of looming energy crisis and climate change. The rapid advancement of machine learning…
We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…
In view of the extensive use of hexagonal boron nitride (hBN) in 2D material electronics, it becomes important to refine its dielectric characterization in terms of low-field permittivity and high-field strength and conductivity up to the…