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The search for new materials, based on computational screening, relies on methods that accurately predict, in an automatic manner, total energy, atomic-scale geometries, and other fundamental characteristics of materials. Many…
We demonstrate a data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation. We mine the Cambridge Structural Database for non-centrosymmetric materials and use…
We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
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…
Selenium is a crucial earth-abundant and non-toxic semiconductor with a wide range of applications across the semiconductor industries. Selenium has drawn attention from scientific communities for its wide range of applicability: from…
Hydrogen-rich superhydrides are believed to be very promising high-T$_c$ superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Recent advances in theoretical structure prediction methods and high-throughput computational techniques are revolutionizing experimental discovery of the thermodynamically stable inorganic materials. Metastable materials represent a new…
The design of a primary electron beam facility at CERN is described. The study has been carried out within the framework of the wider Physics Beyond Colliders study. It re-enables the Super Proton Synchrotron (SPS) as an electron…
The interplay of different emergent phenomena -- superconductivity (SC) and domain formation -- appearing on different spatial and energy scales are investigated using high-resolution scanning tunneling spectroscopy (STS) in the…
Determining the stability of chemical compounds is essential for advancing material discovery. In this study, we introduce a novel deep neural network model designed to predict a crystal's formation energy, which identifies its stability…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
Cathodes are critical components of rechargeable batteries. Conventionally, the search for cathode materials relies on experimental trial-and-error and a traversing of existing computational/experimental databases. While these methods have…
Chalcohalides are an emerging family of semiconductors with irresistible material properties, shaped by the intricate interplay between their unique structural chemistry and vibrational dynamics. Despite their promise for next-generation…
Machine learning has emerged as a powerful tool in materials discovery, enabling the rapid design of novel materials with tailored properties for countless applications, including in the context of energy and sustainability. To ensure the…
Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…
The correct calculation of formation enthalpy is one of the enablers of ab-initio computational materials design. For several classes of systems (e.g. oxides) standard density functional theory produces incorrect values. Here we propose the…
In the present study, the structural, electronic, optical and thermoelectric properties of two isostructural chalcogenide materials, NaInS2 and NaInSe2 with hexagonal symmetry (R-3m) have been studied using the first principles method. A…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…