Related papers: Ab Initio Studies of Liquid and Amorphous Ge
We calculate the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics. The electronic energy is computed using density-functional…
Ab-initio dynamical simulation is used to study the liquid Ga-Se system at the three concentrations Ga$_2$Se, GaSe and Ga$_2$Se$_3$ at the temperature 1300~K. The simulations are based on the density functional pseudopotential technique,…
First-principles molecular dynamics simulations having a duration of 8 ps have been used to study the static, dynamic and electronic properties of l-Ga at the temperatures 702 K and 982 K. The simulations use the density-functional…
Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
In a recent Letter [T. Dornheim et al., Phys. Rev. Lett. 121, 255001 (2018)] we have presented the first ab initio results for the dynamic structure factor $S(\mathbf{q},\omega)$ of the uniform electron gas for conditions ranging from the…
Understanding the dynamic properties of the uniform electron gas (UEG) is important for numerous applications ranging from semiconductor physics to exotic warm dense matter. In this work, we apply the maximum entropy method (MEM), as…
The accurate description of electrons at extreme density and temperature is of paramount importance for, e.g., the understanding of astrophysical objects and inertial confinement fusion. In this context, the dynamic structure factor…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
The electronic and optical parameters of {\gamma}-Al2O3 and {\theta}-Al2O3 have been studied by using the first principle within the framework of density function theory (DFT). The computational approach is based on full-potential…
We report the first measurements of the dynamics of liquid germanium (l-Ge) by quasi-elastic neutron scattering on time-of-flight and triple-axis spectrometers. These results are compared with simulation data of the structure and dynamics…
We propose a method to simulate a-Si and a-Si:H using an ab initio approach based on the Harris functional and thermally amorphisized periodically continued cells with at least 64 atoms, and calculate their radial distribution functions.…
The ab initio calculation with the density functional theory and plane-wave bases is carried out for stepped Si(111)-2x1 surfaces that were predicted in a cleavage simulation by the large-scale (order-N) electronic structure theory (T.…
The kinetics of intrinsic and dopant-enhanced solid phase epitaxy (SPE) is stud- ied in amorphous germanium (a-Ge) layers formed by ion implantation on <100> Ge substrates. The SPE rates were measured with a time-resolved reflectivity (TRR)…
This work covers an ab initio calculation of thermodynamic, transport, and optical properties of plastics of the effective composition CH$_2$ at density 0.954 g/cm$^3$ in the temperature range from 5 kK up to 100 kK. The calculation is…