electronic structure – TechConnect Briefs

Understanding 2D atomically thin and layered materials beyond graphene using a novel X-ray microscope

Avila J., Chen C., Lorcy S., C. Asensio M., Synchrotron SOLEIL, FR

Research and development of atomically thin, 2D materials from a broad range of layered compounds beyond graphene have sparked enormous scientific interest. The main goal in this field is to disclose the implication of heterogeneities [...]

Influence of oxygen vacancies on electronic and magnetic

Srinivas K., Venugopal Reddy P., Osmania University, IN

This original experimental research work foused on Ni doped SnO2 diluted magnetic nanorods with various invetigated results. A careful analysis has been done to understand phase purity, distribution of oxygen vacancacies and surface effects. In [...]

The influence of nanometric size on various properties of nanocrystalline Ti0.95Co0.05O2 diluted magnetic semiconductors

Srinivas K., Venugopal Reddy P., Osmania University, IN

The present work focused mainly to understand the influence of nanometric size on various properties of Co doped TiO2 system. several investigations were carried out. These results are original and never published earlier. For the [...]

Quantum Design of Complex Nanostructured Electronic Materials

Williamson A.J., Lawrence Livermore National Laboratory, US

Over the last decade, our ability to predict the fundamental properties of nanoscale building blocks such as quantum dots, wires, and slabs has improved dramatically. In particular, first principles modeling techniques can now routinely predict [...]

Fast Density-Functional-Theory Calculation With Q-Chem Program

Kong J., Brown S.T., Fusti-Monlar L., Shao Y., Q-Chem Inc., US

DFT (Density functional Theory) is an essential tool in the molecular modeling, especially for studies in biology and nanotechnology. A new algorithm is presented to improve the efficiency of the computation of exchange-correlation contributions, a [...]

ONETEP: Linear-Scaling Density-Functional Theory with Plane-Waves

Mostofi A.A., Haynes P.D., Skylaris C.-K., Payne M.C., Massachusetts Institute of Technology, US

Conventional methods for atomistic simulations based on density-functional theory (DFT), such as the plane-wave pseudopotential approach, have had an immense impact on the way in which material properties are studied. In spite of this success, [...]

Atomistic Simulations in Nanostructures Composed of Tens of Millions of Atoms: Importance of long-range Strain Effects in Quantum Dots

Korkusinski M., Klimeck G., Xu H., Lee S., Goasguen S., Saied F., Purdue University, US

Realistic calculations of propertioes of nanostructures begin with the determination of equilibrium positions of constituent atoms. The nanoelectronic modeling tool NEMO-3D determines these positions by minimizing the total elastic energy. The displacements are further used [...]

First-Principles Molecular-Dynamics Simulations of a Hydrous Silica Melt: Hydrogen Diffusion Mechanisms and Electronic Properties

Pohlmann M., Schober H., Benoit M., Kob W., Institut Laue-Langevin, FR

We study a sample of liquid silica containing 3.84 wt.% H20 with ab initio molecular dynamics simulation in its liquid state at temperatures of 3000 K and 3500 K. at these temperatures the liquid can [...]

Ab Initio Simulation on Mechanical and Electronic Properties of Nanostructures under Deformation

Umeno Y., Kitamura T., Kyoto University, JP

Nanostructures have been attracting attention because of their prominent properties, and their applications for novel devices with advanced functions have been attemted. Large stress and strain occur in local regions in materials with nanostructures owing [...]

Electronic Structure of Quantum Dots

Hines C., McCarthy S.A., Wang J.B., Abbott P.C., The University of Western Australia, AU

This paper presents a detailed calculation of the electronic structure of quantum dots with various geometries. In particular, non-circular quantum dots are examined and their characteristic properties analysed. In addition, the importance of electron-electron spin [...]