A simple analytic embedded-atom model that includes more than nearest neighbors is presented. Parameters for Cu, Ag, Au, Ni, Pd, and Pt have been obtained. The has applied to study the thermodynamic properties of copper with molecular dynamics. calculated fractional density change on melting, heat fusion, linear coefficients thermal expansion, capacities above room temperature are in good agreement experimental results.

The valence-band structure of nickel aluminum was measured by use angle-resolved photoemission with synchrotron radiation and calculated using the local-density approximation. overall agreement between theory experiment is remarkably good---much better than for pure nickel. This means that ``self-energy'' corrections are significantly less in NiAl core-level binding energies compared experimentally theoretically equivalent levels Ni Al. Surprisingly, core shifts to higher energy Al lower as...

Two closely lying (in energy) states of fcc iron grown on copper (100) have been identified by magneto-optic and photoemission experiments. The as-grown state at 460 K exhibits in-plane surface ferromagnetism in measurements. Ferromagnetism parallel to the plane is not observed for room-temperature state; its absence supported a comparison our calculated measured work functions results. LEED shows expanded interplanar spacing surface. temperature behavior effect fresh deposition indicate...

We have determined theoretically both the orbital and spin contribution to magnetic moment on (001) surfaces of fcc Mn, bcc Fe, hcp Co, Ni. used a surface geometry that corresponds bulk crystal structure (except for Mn) with no relaxation surface. In addition enhanced moments at we find states is greatly (sometimes by more than 100%). also present calculations different configurations in two competing exists. Mn found slightly larger Fe. Detailed information from presented, i.e., density...

The self-consistent film linearized muffin-tin-orbital method has been used to calculate the magnetically ordered and paramagnetic electronic structure of fcc iron as grown on Cu(001). Some recent experimental theoretical work this system is critically examined. Our calculations indicate that zero-temperature ground state an antiferromagnetic interior ferromagnetic coupling at surface with enhanced magnetic moment 2.8${\ensuremath{\mu}}_{B}$. .AE

Ab initio computational studies were performed for CdSe nanocrystals over a wide range of sizes and topologies. Substantial relaxations coordination surface atoms found to play crucial role in determining the nanocrystal stability optical properties. While optimally (threefold) coordinated resulted stable closed-shell structures with large gaps, suboptimal gave rise lower negligible gaps. These computations are qualitative agreement recent chemical etching experiments suggesting that...

We have incorporated the full potential into linear augmented--Slater-type-orbital method. Here we report on details of calculations and also specifically nature significance non-muffin-tin terms, some interesting structures charge density for standard test systems such as fcc Al, bcc W, Pt, all which ${O}_{h}$ point-group symmetry. seen that cubic systems, both l=4 l=6 components in sphere regions are important. this method with its inherently small basis set is capable yielding total...

The energetics of transition-metal--transition-metal adlayer adhesion and the heats formation for competing ordered compounds have been investigated using total-energy calculations in order to disentangle factors controlling behavior. calculated energies are used estimate interface energies, distortion associated with requiring an be commensurate its substrate, surface bare metal surfaces Nb(110), Nb(001), Ag(110), Ag(001), Pd(110), Pd(001), presence adlayer. results provide a picture...

An exact study of charge-spin separation, pairing fluctuations, and pseudogaps is carried out by combining the analytical eigenvalues four-site Hubbard clusters with grand canonical ensemble approaches in a multidimensional parameter space temperature $(T)$, magnetic field $(h)$, on-site interaction $(U)$, chemical potential $(\ensuremath{\mu})$. Our results, near average number electrons $⟨N⟩\ensuremath{\approx}3$, strongly suggest existence critical ${U}_{c}(T)$ for localization...

We have performed the first calculation of activation energy for self-diffusion in a liquid metal which contains no adjustable parameters. The uses local-density-functional theory combined with Car-Parrinello technique molecular-dynamics simulation. coefficient agrees well experimental value and fits form D=${\mathit{D}}_{0}$ i/rexp(-${\mathit{E}}_{\mathit{a}}$/${\mathit{k}}_{\mathit{B}}$T) ${\mathit{E}}_{\mathit{a}}$=0.099 eV,...

A Car-Parrinello-type first-principles molecular-dynamics approach capable of treating the partial occupancy electronic states that occurs at Fermi level in a metal is presented. The algorithms used to study metals are both simple and computationally efficient. We also discuss connection between ordinary electronic-structure calculations simulations as well role Brillouin-zone sampling. This extension should be useful not only for metallic solids but become their liquid and/or amorphous phases.

First-principles linear augmented-Slater-type-orbital (LASTO) calculations have been carried out for the 5d transition metals Hf through Au. Among various topics discussed are stability of hcp, fcc, and bcc phases, lattice volumes, cohesion. Effects full versus muffin-tin potential also examined; in particular ground state Au is now correctly predicted to be fcc with use potential. The hcp-fcc energy differences a factor 5 smaller than corresponding fcc-bcc along row.

Electron pairing and formation of various types magnetic correlations for ensembles small clusters different geometries are studied with emphasis on tetrahedrons square pyramids under variation interaction strength, electron doping temperature. These exact calculations charge spin collective excitations pseudogaps yield intriguing insights into level crossing degeneracies, phase separation condensation. Obtained coherent incoherent pairings provide a route possible superconductivity from the...

An all-electron self-consistent surface-electronic-structure calculation of an actinide system has been performed using the film-linearized muffin-tin-orbital method. The calculations have both (100)- and (111)-oriented five-layer plutonium slab geometries. Our calculated work functions for are 3.68 4.14 eV (100) (111) surfaces, respectively, with 6p electrons treated as core states. include spin-orbit coupling, in good agreement experimental values 3.4--3.9 uranium. narrow bandwidth 5f...

We have developed and tested a practical accurate version of the linearized muffin-tin orbital (LMTO) technique for surface calculations. done this by extending standard LMTO basis with small number independent plane-wave functions. The basic advantage method, size, is thus retained. This implies sufficiently great computational advantages time memory so as to extend range feasibility high-quality electronic-structure calculations larger problems (more atoms per two-dimensional cell) than...

We present the results of experimental and theoretical investigations Pd/Nb (110) interface. In experiment we identify an interface resonance which clearly displays required two-dimensional character such a state. further show that it is derived from surface on bare niobium. The presence Pd overlayer serves to localize increase this state rather than quenching it. calculations support identification as indicate its intensity reflects strength bond.

In this work, the structural, optical, and electronic properties of rare-earth perovskites general formula $R{\mathrm{CrO}}_{3}$, where $R$ represents Gd, Tb, Dy, Ho, Er, Tm, have been studied in detail. These compounds were synthesized through a facile citrate route. X-ray diffraction, Raman spectroscopy, UV-Visible spectroscopy utilized to reveal structural evolutions $R{\mathrm{CrO}}_{3}$. The lattice parameters, ${\mathrm{Cr}}^{3+}--{\mathrm{O}}^{2}--{\mathrm{Cr}}^{3+}$ bond angle,...

The surface electronic structure of Ce in the \ensuremath{\alpha} and \ensuremath{\gamma} phase has been calculated using a film linearized-muffin-tin-orbitals method. bonding is found to be mainly metallic character. width 4f band \ensuremath{\alpha}-Ce about 0.7 eV both bulk at surface; \ensuremath{\gamma}-Ce it slightly narrower, 0.6 eV. work function good agreement with experimental data. Cross sections for bremsstrahlung isocromat (BIS) processes have fully relativistic framework,...

The film linearized-muffin-tin-orbital method has been used to calculate the electronic structure of hydrogen and oxygen chemisorbed on plutonium. calculated work functions are larger than that obtained for a clean Pu surface. This suggests change in surface dipole moment is induced by H O atoms. For state it found fourfold-bridging position stable with regard motion out or into plutonium plane---with only small relaxation effect, energy gained when atoms chemisorb 4.0 eV per atom....

Total-energy calculations yielding heats of formation for ordered compounds Ti, Zr, and Hf alloyed with Tc, Re, Ru, Os, Rh, Ir, Pd, Pt are presented. There exist both experimentally based phase diagrams a substantial number experimental these systems, the present results in accord these; e.g., co-occurrence at differing compositions is correctly predicted. The heats, as function fractional alloy composition x, generally differ markedly from x(1-x) dependence so often envoked. An explanation...

The electronic structure of a Pu square-mesh monolayer, five-layer (100)-orientation slab cut from fcc lattice, and bulk have been calculated. For the monolayer calculation we allowed for spin orbital polarization; at all densities, below \ensuremath{\delta} to above \ensuremath{\alpha} density, found large moments. equilibrium lattice constant was be expanded by about \ensuremath{\sim}7%, compared our result (which is contracted \ensuremath{\sim}7% experiment). At both theoretical...

Systematics in cohesive energies (${\mathit{H}}_{\mathrm{coh}}$) and d--non-d atomic promotion have been examined for the transition elements treated within local-density approximation (LDA). Cohesive involve energy of solid as compared with that a reference state free atom; going from one configuration to another (e.g., ${\mathit{d}}^{\mathit{n}\mathrm{\ensuremath{-}}2}$${\mathit{s}}^{2}$\ensuremath{\rightarrow}${\mathit{d}}^{\mathit{n}\mathrm{\ensuremath{-}}1}$s) involves energy. Errors...