Related papers: Theoretical study on RbCl crystal with M\"{o}bius …
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…
Theoretical models for the liquid-vapor and metal-nonmetal transitions of alkali fluids are investigated. Mean-field models are considered first but shown to be inadequate. An alternate approach is then studied in which each statistical…
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique electronic and magnetic properties. In this work, we employ the first-principles crystal structure prediction to…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
For moir\'e bilayer TMD superlattices, full-configuration-interaction (FCI) calculations are presented that take into account both the intra-moir\'e-quantum-dot (MQD) charge-carrier Coulombic interactions, as well as the crystal-field…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
We present an investigation on the intermetallic compound formed by HoCuBi which has a monoclinic crystalline P2 structure with lattice parameters; a = 9:8012(26)A, b = 6:0647(6)A, c = 6:1663(13)A. In this report we performed an extensive…
We performed ac-susceptibility measurements of magnesium diboride powder samples under pure hydrostatic pressures up to 0.4 GPa and under quasi-hydrostatic pressure conditions up to 8 GPa in a helium gas pressure cell and a diamond-anvil…
We investigate the thermodynamic properties of a trappoed Bose gas of Rb atoms interacting through a repulsive potential by Quantum Monte Carlo method based upon the generalization of Feynman-Kac method[1] applicable to many body systems at…
The layered transition metal trihalide $\alpha$-RuCl$_3$ has been studied extensively in recent years as a promising candidate for a proximate Kitaev quantum spin liquid state. In high quality samples, a complete structural transition from…
Model interaction potentials for real materials are generally optimized with respect to only those experimental properties that are easily evaluated as mechanical averages (e.g., elastic constants (at T=0 K), static lattice energies and…
We present a theoretical investigation of cold reactive and non-reactive collisions of Li and Rb atoms with C$_{2}^{-}$. The potential energy surfaces for the singlet and triplet states of the Li--C$_{2}^{-}$ and Rb--C$_{2}^{-}$ systems…
We introduce a contactless technique for probing superconductivity, metal-insulator transitions, and magnetic ordering in micron-sized samples under extreme pressure. Utilizing a multistage Lenz lens system, directly sputtered onto diamond…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
The holographic Einstein-Maxwell-dilaton model is employed to map state-of-the-art lattice QCD thermodynamics data from the temperature ($T$) axis towards the baryon-chemical potential ($\mu_B$) axis aimed at gaining a warm equation of…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
Recent studies on Rb2Ti2O5 crystals have demonstrated remarkable electrical properties. This material exhibits colossal electrical polarization between 200 K and 330 K. In the present work, we report on the observation of memory effects in…