Related papers: Pressure-Induced Mechanical Instabilities in Cubic…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
Mechanical and electronic properties of $s$-triazine are studied using first-principles calculations based on density functional theory. The in-plane stiffness and bulk modulus for $s$-triazine sheet are found to be less than that of…
Investigating electronic structure and excitations under extreme conditions gives access to a rich variety of phenomena. High pressure typically induces behavior such as magnetic collapse and the insulator-metal transition in 3d transition…
The structural, electronic, mechanic, vibrational and thermodynamic properties of Ti2SiB which is a hypothetical MAX phase compound, have been investigated using density functional theory calculations. The structural optimization of Ti2SiB…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
We use in-situ high pressure angle dispersive x-ray diffraction measurements to determine the equation of state of cubic tin nitride Sn3N4 under pressure up to about 26 GPa. While we find no evidence for any structural phase transition, our…
This article discusses the pressure-induced structural phase transition and related phonon, electronic and optical properties of hexagonal {\epsilon}-GaSe using first-principles calculations. The study focuses on optimizing geometric and…
The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
Superconductivity of transition metal dichalcogenide $1T$-TiTe$_2$ under high pressure was investigated by the first-principles calculations. Our results show that the superconductivity of $1T$-TiTe$_2$ exhibits very different behavior…
Silicon Carbide (SiC) is a wide bandgap semiconductor material recently being used in replacement of traditional semiconductors for high-voltage power device applications. Radiation environments induce defects through displacement damage in…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
LSCF is a promising candidate for the cathode in SOFCs. Understanding the microstructural characteristics is crucial to its application because they predominately determine the performance and durability of the porous cathodes and hence of…
Pressure is a unique tuning parameter for probing the properties of materials and has been particularly useful for studies of electronic materials such as high-temperature cuprate superconductors. Here we report the effects of…
Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable…
Using numerical simulations, we study the failure of an amorphous solid under quasi-static expansion starting from a homogeneous high-density state. During the volume expansion, we demonstrate the existence of instabilities manifesting via…
Uniaxial stress, as well as hydrostatic pressure are often used to tune material properties in condensed matter physics. Here, we present a setup which allows for the study of the combined effects of quasi-uniaxial stress and hydrostatic…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…
In this work we report new silicon and germanium tubular nanostructures with no corresponding stable carbon analogues. The electronic and mechanical properties of these new tubes were investigated through ab initio methods. Our results show…