Related papers: Structural and electronic properties of solid mole…

Single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first principles calculations have been used to identify the structure of the high-pressure (HP) phase of molecular methane above 20 GPa up to 71 GPa. The structure of HP…

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…

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…

We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…

The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…

An application of the tight binding approximation is presented for the description of electronic structure and interatomic force in magnetic iron, both pure and containing hydrogen impurities. We assess the simple canonical d-band…

The encapsulation of hydrogen within fullerene/fullerane cages offers a promising avenue for studying high pressure hydrogen dynamics. Through ab initio molecular dynamics simulations, we investigate the behavior of a system consisting of…

Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…

We present a comment on a recent letter by B. Edwards, N.W. Ashcroft, Nature 388 (1997) 652, in which the dielectric instabilty of the phase III of the solid molecular hydrogen system is suggested on the basis of electrostatics.

We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…

We performed simulations for solid molecular hydrogen at high pressures (250GPa$\leq$P$\leq$500GPa) along two isotherms at T=200 K (phases III and VI) and at T=414 K (phase IV). At T=200K we considered likely candidates for phase III, the…

We present a technique for extracting Raman intensities from ab initio molecular dynamics (MD) simulations at high temperature. The method is applied to the highly anharmonic case of dense hydrogen up to 500 K for pressures ranging from 180…

Electronic properties of the metallic pyrochlore oxide Cd2Re2O7 are studied by means of electrical resistivity and Hall measurements. Semimetallic band structures are revealed as expected from band structure calculations. It is found that…

We report an ab initio molecular dynamics simulation study of several static and dynamic properties of the liquid 3d transition metals. The calculated static structure factors show qualitative agreement with the available experimental data,…

Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…

We investigated structural changes, phase diagram, and vibrational properties of hydrogen hydrate in filled-ice phase C2 by using first principles molecular dynamics simulation. It was found that the experimentally reported 'cubic'…

We present a detailed quantum mechanical non empirical DFT investigation of the energy-optimized geometries, phase stabilities and electronic properties of bulk Pt3N, PtN and PtN2 in a set of twenty different crystal structures. Structural…

For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…

The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…

Ru$_3$Sn$_7$, an intermetallic compound with advanced catalytic properties, exhibits a complex crystal structure and intriguing electronic properties, making it an attractive candidate for investigations under high-pressure (HP). The…