Related papers: Molecular dynamics simulation for pressure-induced…
The alkali-doped fulleride Cs$_{3}$C$_{60}$, crystallized in the space group Fm$\overline 3$m or Pm$\overline 3$n, exhibits unconventional $s$-wave superconductivity under pressure with a maximum $T_c\sim 38$ K. Recently, a new…
Pressure induced isostructural insulator to metal transition for SmS is characterised by the presence of an intermediate valence state at higher pressure which cannot be captured by the density functional theory. As a direct outcome of…
The process of structural relaxation in disordered solids subjected to repeated tension-compression loading is studied using molecular dynamics simulations. The binary glass is prepared by rapid cooling well below the glass transition…
We discuss the efficacy of evolutionary method for the purpose of structural analysis of amorphous solids. At present ab initio molecular dynamics (MD) based melt-quench technique is used and this deterministic approach has proven to be…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
Colloidal glasses form from hard spheres, nearly hard spheres, ellipsoids and platelets or their attractive variants have been studied in detail. Complementing and checking theoretical approaches and simulations, the many different types of…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Molecular dynamics (MD) simulations were performed to study the formation process of nanopores in a suspended graphene sheet irradiated by using energetic ions though a mask. By controlling the ion parameters including mass, energy and…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
The two-dimensional Ising model defined on square lattices with diamond-type bond-decorations is employed to study the nature of the ferromagnetic phase transitions of inhomogeneous systems. The model is studied analytically under the…
To investigate the pressure-induced structural transitions of chromium dioxide (CrO$_{2}$), phonon dispersions and total energy band structures are calculated as a function of pressure. The first structural transition has been confirmed at…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
Controlling the metal-insulator transition in graphene-based material is a crucial topic as it directly impacts its potential applications. Inspired by recent experiments, we study the effects of doping and bond disorder on metal-insulator…
We use a self-assembled two-dimensional Coulomb crystal of $\sim 70$ ions in the presence of an external transverse field to engineer a simulator of the Dicke Hamiltonian, an iconic model in quantum optics which features a quantum phase…
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically not directly measured during ramp compression, it is uncertain…
Recent developments of the sources of intense and ultrashort X-ray pulses stimulate theoretical studies of phenomena occurring on ultrafast timescales. In the present study, spin-flip dynamics in transition metal complexes triggered by…
Sm-doped BiFeO3 compacted powders with composition across the morphotropic phase boundary region were prepared by sol-gel method. Crystal structure, morphology and magnetic state of the compounds were analyzed as a function of dopant…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
We present the magnetic and structural properties of [Cu(pyrazine)$_{0.5}$(glycine)]ClO$_4$ under applied pressure. As previously reported, at ambient pressure this material consists of quasi-two-dimensional layers of weakly coupled…