Defects at transition metal (TM) and rare earth (RE) oxide surfaces, neutral oxygen
vacancies in particular, play a major role in a variety of technological applications. This is the …

Various experimental methods based on positron annihilation have evolved into important
tools for researching the structure and properties of condensed matter. In particular, positron …

We present a full-potential band-structure scheme based on the linear combination of
overlapping nonorthogonal orbitals. The crystal potential and density are represented as a …

Advances in the accuracy and efficiency of first-principles electronic structure calculations
have allowed detailed studies of the energetics of materials under high pressures. At the …

The electronic structure of the perovskite LaCoO 3 for different spin states of Co ions was
calculated in the local-density approximation LDA+U approach. The ground state is found to …

The formation energy of a solid surface can be extracted from slab calculations if the bulk
energy per atom is known. It has been pointed out previously that the resulting surface …

Density-functional-theory calculations of the surface energies, surface relaxations, and work
functions for a number of low-index surfaces of the 4d transition metals from Y to Ag are …

Measurements of the frequency shift of optical phonons in Si with uniaxial stress have been
performed by Raman spectroscopy using a laser frequency in the region of transparency. A …

The full-potential linear-muffin-tin-orbital method in combination with the local-density-
functional theory is used to calculate the equilibrium lattice constant, the cohesive energy …

We present the results of a systematic study of the reconstruction of the Si (100) surface
based upon total energies calculated within the framework of the local-density …