相关论文: The GaAs Equilibrium Crystal Shape from First-Prin…
The finite size and interface effects on equilibrium crystal shape (ECS) have been investigated for the case of a surface free energy density including step stiffness and inverse-square step-step interactions. Explicitly including the…
Crystal morphologies are important for the design and functionality of devices based on low-dimensional nanomaterials. The equilibrium crystal shape (ECS) is a key quantity in this context. It is determined by surface energies, which are…
The equilibrium shape of strained InAs quantum dots grown epitaxially on a GaAs(001) substrate is derived as a function of volume. InAs surface energies are calculated within density-functional theory, and a continuum approach is applied…
A mean field theory is developed for the calculation of the surface free energy of the staggered BCSOS, (or six vertex) model as function of the surface orientation and of temperature. The model approximately describes surfaces of crystals…
We examine the shape of a an isolated, dislocation-free ice crystal when it is in equilibrium with the vapor phase in an isothermal closed environment, as a function of temperature. From our analysis we draw the following conclusions: 1)…
Equilibrium atomic configurations and electron energy structure of ethanol adsorbed on the Si (111) surface are studied by the first-principles density functional theory. Geometry optimization is performed by the total energy minimization…
Below the roughening temperature, the equilibrium crystal shape (ECS) is composed of both facets and a smoothly curved surface. As for the ``normal'' profile (perpendicular to the facet contour), the ECS has the exponent 3/2 which is…
Surface/edge energy is typically modeled as a continuous function of orientation, $\gamma({\bf n})$. We put forward a simple geometric argument that suggests this picture is inadequate for crystals with a non-Bravais lattice structure. In…
The anisotropic surface free energy, Andreev surface free energy, and equilibrium crystal shape (ECS) z=z(x,y) are calculated numerically using a transfer matrix approach with the density matrix renormalization group (DMRG) method. The…
This chapter discusses the equilibrium crystal shape (ECS) from a physical perspective, beginning with a historical introduction to the Wulff theorem. It takes advantage of excellent prior reviews, particularly in the late 1980's, recapping…
We propose a method to decompose the total energy of a supercell containing defects into contributions of individual atoms, using the energy density formalism within density functional theory. The spatial energy density is unique up to a…
Geometrical constructions, such as the tangent construction on the molar free energy for determining whether a particular composition of a solution, is stable, are related to similar tangent constructions on the orientation-dependent…
The equilibrium shapes and energies of coherent strained InP islands grown on GaP have been investigated with a hybrid approach that has been previously applied to InAs islands on GaAs. This combines calculations of the surface energies by…
According to the Wulff construction the shape of the equilibrium crystal is determined by the surface tension considered as a function of the interface orientation. We present some (conjectured) approximate solutions and some rigorous…
The equilibrium crystal shape (ECS) of oxygen-covered tungsten micricrystal is studied as a function of temperature. The specially designed ultrafast crystal quenching setup with the cooling rate of 6000 K/s allows to draw conclusions about…
The shape of an equilibrium crystal is obtained, according to the Gibbs thermodynamic principle, by minimizing the total surface free energy associated to the crystal-medium interface. To study the solution to this problem, known as the…
Experimental determination of absolute surface energies remains a challenge. We propose a simple method based on two independent measurements on 3D and 2D equilibrium shapes completed by the analysis of the thermal fluctuation of an…
We investigate connections between the continuum and atomistic descriptions of deformable crystals, using certain interesting results from number theory. The energy of a deformed crystal is calculated in the context of a lattice model with…
This paper presents two new adiabatic, global potential energy surfaces (PESs) for the two lowest $^3A'$ and $^3A''$ electronic states of the O($^3P$)+H$_2$ system. For each of these states, ab initio electronic energies were calculated for…
A method is presented to obtain {\it ab initio} upper and lower bounds to surface energies of stress-driven discommensurate surface structures, possibly non-periodic or exhibiting very large unit cells. The instability of the stressed,…