相关论文: Surface energies of AlN allotropes from first prin…

The accurate absolute surface energies of (0001)/(000-1) surfaces of wurtzite structures are crucial in determining the thin film growth mode of important energy materials. However, the surface energies still remain to be solved due to the…

We have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density functional theory. Our results for the binary systems…

We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…

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…

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 present first-principles total-energy calculations of (001) surfaces of SrTiO3. Both SrO-terminated and TiO2-terminated surfaces are considered, and the results are compared with previous calculations for BaTiO3 surfaces. The major…

Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…

Surface thermodynamics of minerals influence their properties and occurrence in both terrestrial and planetary systems. Using high-temperature oxide melt solution calorimetry, we report the first direct measurement of the surface energy of…

Surface energetics of zinc sulfide nanoparticles determines their structure, properties, and occurrence. Using a combination of experimental techniques, we investigated the thermodynamics of the two polymorphs, sphalerite and wurtzite at…

Using the plane-wave pseudopotential method within the framework of density functional theory, Co$_2$MnAl (100), (110), and (111) surfaces with different atomic terminations have been studied in the context of some key spintronics…

First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…

Despite the well-established presence of amorphous compounds on planetary bodies such as the Moon and Mercury due to space weathering, the direct effect of atomic arrangement on the surface binding energies (SBEs) of elements on these…

Surface energy is fundamental in controlling surface properties and surface-driven processes like heterogeneous catalysis, as adsorption energy is. It is thus crucial to establish an effective scheme to determine surface energy and its…

We used DFT to study the energetics of the decomposition of alane, AlH3, on the Si(001) surface, as the acceptor complement to PH3. Alane forms a dative bond with the raised atoms of silicon surface dimers, via the Si atom lone pair. We…

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…

First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic…

A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…

The 2D layer Green function scattering method is used to calculate the energy of surface states and resonances at Gamma-bar for Al(111) for both below and above the vacuum level. The surface barrier potential is represented by an empirical…

We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…

We report findings from several ab-initio, self-consistent calculations of electronic and transport properties of wurtzite aluminum nitride. Our calculations utilized a local density approximation (LDA) potential and the linear combination…