Surface energies of AlN allotropes from first principles

  title={Surface energies of AlN allotropes from first principles},
  author={David Holec and Paul H. Mayrhofer},
  journal={Scripta Materialia},
  pages={760 - 762}

Figures and Tables from this paper

Surface energies and relaxation of NiCoCr and NiFeX (X = Cu, Co or Cr) equiatomic multiprincipal element alloys from first principles calculations
First principles calculations of the energies and relaxation of unreconstructed low-index surfaces, i.e. (001), (011) and (111) surfaces, in NiCoCr and NiFeX (X = Cu, Co or Cr) equiatomic
M ar 2 01 8 Size-dependent surface energies of Au nanoparticles
Motivated by often contradictory literature reports on size dependence of surface energy of gold nanoparticles, we performed an atomistic study combining molecular dynamics and ab initio
Direct observation of Eu atoms in AlN lattice and the first-principles simulations
Rare-earth metal (Eu) doped aluminum nitride has potential application as luminescence materials due to its unusual mechanical and physical properties, as well as high chemical stability. Here we
First Principles Study of the Structural and Electronic Properties of the ZnO/Cu2O Heterojunction
Many materials have been used in nanostructured devices; the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides
Adsorption and Reaction of Water on the AlN(0001) Surface from First Principles
Aluminum nitride (AlN) with a combination of very high thermal conductivity and excellent electrical insulation properties exhibits wide applications. However, it is quite sensitive to a moist
Ab initio studies on the adsorption and implantation of Al and Fe to nitride materials
The formation of transfer material products on coated cutting and forming tools is a major failure mechanism leading to various sorts of wear. To describe the atomistic processes behind the formation
Surface Energy of Au Nanoparticles Depending on Their Size and Shape
It is shown that, in the case of Au nanocubes, their surface energy converges to the value for (001) facets of bulk crystals, and a fast convergence to a single valued surface energy is predicted also for nanospheres.
First principle calculations study of AlN surface terminal structure evolution under different conditions
The surface structure and properties of aluminum nitride (AlN) play an important role in many applications. Using the first principle calculations method, we analyzed the surface terminal structure


Pathways of atomistic processes on TiN(001) and (111) surfaces during film growth: An ab initio study
Density functional methods were used to calculate binding and diffusion energies of adatoms, molecules, and small clusters on TiN(001) and TiN(111) surfaces in order to isolate the key atomistic
Synthesis of metastable epitaxial zinc‐blende‐structure AlN by solid‐state reaction
Epitaxial metastable zinc‐blende‐structure β‐AlN was synthesized by the solid‐state reaction between single‐crystal Al(001) and TiN(001) layers grown on MgO(001) by ultrahigh vacuum magnetron sputter
Decomposition pathways in age hardening of Ti-Al-N films
The ability to increase the thermal stability of protective coatings under work load gives rise to scientific and industrial interest in age hardening of complex nitride coating systems such as
III–nitrides: Growth, characterization, and properties
During the last few years the developments in the field of III–nitrides have been spectacular. High quality epitaxial layers can now be grown by MOVPE. Recently good quality epilayers have also been
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Self-organized nanostructures in the Ti–Al–N system
The phenomenon of age hardening could be evidenced in thin film applications. A model system, Ti1-xAlxN was chosen as such coatings are known for their excellent wear resistance enabling improved m
From ultrasoft pseudopotentials to the projector augmented-wave method
The formal relationship between ultrasoft (US) Vanderbilt-type pseudopotentials and Bl\"ochl's projector augmented wave (PAW) method is derived. It is shown that the total energy functional for US