First-Principle Studies of Nanostructures

Recent advances in theoretical methods and high-performance computing allow for reliable first principle calculations of complex nanostructures. Nanostructured materials are characterized by a fascinating diversity of geometries, but here we restrict ourselves mainly to first-principle calculations for nanoparticles and clusters, nanowires and nanocontacts. Nanoscale multilayers are also discussed very briefly, although multilayers are often considered as a subfield of thin-film physics rather than nanoscience. We also ignore nanotubes, because most of the work in this direction has been done on nonmagnetic carbon nanotubes. 

The properties of embedded nanoclusters can be controlled by the properties of the matrix. For example, the matrix can exert uniaxial or biaxial strain on the embedded nanoclusters. The corresponding strain can modify the properties of nanostructure considerably. For example, Zeng et 

Fe[010] chain), respectively. Since free-standing nanowires of elemental metals are one-dimensional objects, they exhibit magnetic properties similar to free standing clusters, i.e. its magnetic moment increases especially for the atoms at surface. The lower coordinated atoms have higher moment, while atoms inside of the nanostructure have magnetic moment close to the bulk values. 

The transport properties of nanowires are of technological importance and have attracted significant attention in the recent years. Band structure gives simple solution to the analysis of the ballistic transport of periodic nanowires because the number of the bands crossing the Fermi surface is equal the number of quantum of conductance. However, the situation in nanocontacts is more complicated [112], 

We should notice that there are several research groups which could not reproduce giant MR in the nanocontacts experimentally. 

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