相关论文: A simple descriptor for energetics at fcc-bcc meta…
A free-energy functional for a crystal that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function is developed. The free-energy functional is used to investigate the crystallization of fluids…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
Electrons can be reflected at an interface between two metals because of a dielectric barrier or different properties of the Fermi surface. Andreev reflection allows to directly measure normal reflection when one of the metals is a…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
We study energy transport in a system of two dimensional conformal field theories exchanging energy across a non-conformal interface involving a localised scalar operator, using holographic duality. By imposing the sourceless boundary…
While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…
Heat transfer at the interface between two materials is becoming increasingly important as the size of electronic devices shrinks. Most studies concentrate on the interfacial thermal conductance between either crystalline-crystalline or…
The superconducting energy gap of $\rm Ba_{1-x}K_xBiO_3$ has been measured by tunneling. Despite the fact that the sample was macroscopically single phase with very sharp superconducting transition $T_c$ at 32~$K$, some of the measured…
Using two different full-potential ab-initio techniques we introduce a simple, universal rule based on the number of broken first-neighbor bonds to determine the surface energies of the three noble metals Cu, Ag and Au. When a bond is…
The geometry and structure of an interface ultimately determines the behavior of devices at the nanoscale. We present a generic method to determine the possible lattice matches between two arbitrary surfaces and to calculate the strain of…
Vibrational modes of molecules are fundamental properties determined by intramolecular bonding, atomic masses, and molecular geometry, and often serve as important channels for dissipation in nanoscale processes. Although single-molecule…
First-principles scattering calculations are used to investigate spin transport through interfaces between diffusive nonmagnetic metals where the symmetry lowering leads to an enhancement of the effect of spin-orbit coupling (SOC) and to a…
We investigate how different interface geometries of an Al/Al$_2$O$_3$ junction, a common component of modern tunnel devices, affect electron transport through the tunnel barrier. We study six distinct Al/Al$_2$O$_3$ interfaces which differ…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
Interfaces between demixed fluid phases of binary mixtures of hard platelets are investigated using density-functional theory. The corresponding excess free energy functional is calculated within a fundamental measure theory adapted to the…
In the investigations of antiferromagnetic (AF)/ ferromagnetic (FM) bilayer samples, often distinct experimental techniques yield different values for the measured exchange anisotropy field (HE). We propose that the observed discrepancy may…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
When two elastic solids with randomly rough surfaces are brought in contact, a very inhomogeneous stress distribution sigma(x) will occur at the interface. Here I study the elastic energy and the correlation function <sigma(q)sigma(-q)>,…
We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF$_3$Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric…