Using First-Principles Calculations to Investigate the Interfacial Properties of Ni(100)/Ni3Al(100) Eutectic Structures

First principles calculations of the electronic structures of magnetic compounds

First-principles calculations of optical properties: Application to silicon clusters

We have developed an ab initio method to calculate optical properties of crystals, clusters, and surfaces starting from their fully relaxed atomic configurations. The approach allows dealing with systems consisting of up to several hundred atoms per unit cell. We present results for silicon clusters consisting of 20, 60, and 70 atoms. We calculate the optical dielectric response function for cl...

Carbon string structures: First-principles calculations of quantum conductance

Carbon forms various nanostructures based on the monatomic chains or strings which show transport properties of fundamental and technological interest. We have carried out first-principles quantum conductance calculations using optimized structures within density functional theory. We treated finite segments of carbon monatomic chain, metal-semiconductor heterostructure, and resonant tunneling ...

Ordered structures in rhenium binary alloys from first-principles calculations.

Rhenium is an important alloying agent in catalytic materials and superalloys, but the experimental and computational data on its binary alloys are sparse. Only 6 out of 28 Re transition-metal systems are reported as compound-forming. Fifteen are reported as phase-separating, and seven have high-temperature disordered σ or χ phases. Comprehensive high-throughput first-principles calculations pr...

First Principles Calculations

Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...