The full-potential linear muffin-tin orbital method is used within the local density approximation and generalized gradient approximation ͑GGA͒ to calculate the total energy and equilibrium lattice properties for the observed phases of Zr. The temperature dependences of the free energy, specific volume, bulk modulus, Debye temperature, and Grüneisen constant are found for these structures within the Debye model. For most quantities, a good quantitative agreement with experiment is obtained. The P-T phase diagram constructed from the calculated thermodynamical Gibbs potentials within the GGA fits well the available room-temperature data on the ␣→ and → transitions. At ambient pressure, we get T →␣ ϭ1193 K, which is close to the observed value. ͓S0163-1829͑98͒02514-4͔
The FP-LMTO method is used to calculate the total energy and equilibrium lattice properties for the observed phases of Ti. The temperature dependences of the free energy, specific volume, bulk modulus, Debye temperature, and Grüneisen constant are found for these structures within the Debye model. For most quantities a good quantitative agreement with experiment is obtained. The P - T phase diagram constructed from the calculated thermodynamical Gibbs potentials fits well the available room-temperature data on the transition. The model suggested predicts the formation of a high-pressure -phase in Ti at , a pressure which nowadays may be reached experimentally.
Systematic photoelectron-spectroscopy studies of the oxygen adsorption on a polycrystalline copper in a wide range of oxygen exposures allowed us to trace the step-by-step transformation of the electronic structure of pure Cu into the electronic structure of Cu 2 O . With the use of the density-of-states calculations implemented by the full-potential linear muffin-tin-orbital method, the interpretation of a number of features in the photoelectron spectra and their behavior with the increase of oxygen exposure was carried out. It was also shown that copper-surface oxidation proceeds in three main steps.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.