Related papers: First-Principles Study of the Temperature Dependen…
The electronic behavior of various solid metals (Al, Ni, Cu, Au, Ti, and W) under ultrashort laser irradiation is investigated by means of density functional theory. Successive stages of extreme nonequilibrium on picosecond time scale…
Surface energies and surface elasticity largely affect the mechanical response of nanostructures as well as the physical phenomenon associated with surfaces such as evaporation and adsorption. Studying surface energies at finite…
As an aid to the development of hydrogen separation membranes, we predict the temperature dependent phase diagrams using first principles calculations combined with thermodynamic principles. Our method models the phase diagram without…
Surface reconstructions of Au film on Pd(110) substrate are studied using a local Einstein approximation to quasiharmonic theory with the Sutton-Chen interatomic potential. Temperature dependent surface free energies for different coverages…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Spin qubits associated with color centers are promising platforms for various quantum technologies. However, to be deployed in robust quantum devices, the variations of their intrinsic properties with the external conditions, and in…
We present a theory to study the temperature-dependent behavior of surface states in a ferromagnetic semi-infinite crystal. Our approach is based on the single-site approximation for the \emph{s-f} model. The effect of the semi-infinite…
Temperature evolution of the 2H-TaSe2 Fermi surface (FS) is studied by high-resolution angle-resolved photoemission spectroscopy (ARPES). High-accuracy determination of the FS geometry was possible after measuring electron momenta and…
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…
We present the temperature and layer dependent electronic structure of a 20-layer EuS(100)-film using a combination of first-principles and model calculation, the latter based on the ferromagnetic Kondo-lattice. The calculated…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
A model of charged hole-pair bosons, with long range Coulomb interactions and very weak interlayer coupling, is used to calculate the order parameter -Phi- of underdoped cuprates. Model parameters are extracted from experimental superfluid…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
We introduce a temperature-dependent parameterization in the modified embedded-atom method and combine it with molecular dynamics to simulate the diverse physical properties of the \delta - and \epsilon - phases of elemental plutonium. The…
Fiber-reinforced composites (FRC) provide structural systems with unique features that appeal to various civilian and military sectors. Often, one needs to modulate the temperature field to achieve the intended functionalities (e.g.,…
We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…
We present a theory for the electron-temperature dependence $T_{el}$ of optical second harmonic generation (SHG). Such an analysis is required to study the dynamics of metallic systems with many hot electrons not at equilibrium with the…
Experiments on rare-earth filled skutterudites demonstrate an intriguing array of thermodynamic, transport and superconducting properties, and bring to fore theoretical challenges posed by f-electron systems. First principle calculations…
Based on ab initio band structure calculations we formulate a general theoretical method for description of the temperature dependence of electric field gradient in solids. The method employs a procedure of averaging multipole electron…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…