Related papers: DFT insights into the new Hf-based chalcogenide MA…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
We investigate the equation of state and elastic properties of nonmagnetic hcp iron at high pressures and high temperatures using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
The interface between two different semiconductors is crucial in determining the electronic properties at the heterojunction, therefore novel techniques that can probe these regions are of particular interest. Recently it has been shown…
Real-time deformability cytometry (RT-DC) is an established method that quantifies features like size, shape, and stiffness for whole cell populations on a single-cell level in real time. To extract the cell stiffness, a lookup table (LUT)…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
Theoretical material investigation based on density functional theory (DFT) has been a breakthrough in the last century. Nevertheless, the optical properties calculated by DFT generally show poor agreement with experimental results…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
Two-dimensional (2D) Fe-chalcogenides with rich structures, magnetisms and superconductivities are highly desirable to reveal the torturous transition mechanism and explore their potential applications in spintronics and nanoelectronics.…
We develop a new general algorithm for finding a regular tight-binding lattice Hamiltonian in infinite dimensions for an arbitrary given shape of the density of states (DOS). The availability of such an algorithm is essential for the…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
An ultracold gas of heteronuclear alkali dimer molecules with hyperfine structure loaded into a one-dimensional optical lattice is investigated. The \emph{Hyperfine Molecular Hubbard Hamiltonian} (HMHH), an effective low-energy lattice…
We investigate the equation of state and elastic properties of hcp iron at high pressures and high temperatures using first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. We calculate…
Tin-chalcogenides SnX (X = Te, Se and S) have been arousing research interest due to their thermoelectric physical properties. The two-dimensional (2D) counterparts, which are expected to enhance the property, nevertheless, have not been…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…
This paper presents the phase stability, opto-electronic and thermo-electric behavior of X2AuYZ6 (X = Cs, Rb; Z = Cl/Br/I) double perovskite halides by using the DFT method. The compounds belong to the cubic arrangement and are verified by…
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…
Using first-principles calculations within the generalized gradient approximation, we predicted the lattice parameters, elastic constants, vibrational properties, and electronic structure of cementite (Fe3C). Its nine single-crystal elastic…