Advanced Materials

Research Highlights for Materials Theory and Simulation

1-6 of 6 Results

Scientists Connect Thermoelectric Materials and Topological Insulators
— Quantum mechanical calculations of electronic structure and transport for Bi2Te3 and its sister material Bi2Te2Se solved the long-standing puzzle of why many materials that are topological insulators are also excellent thermoelectrics.

Facets and disorder hold key to battery materials performance
— A synergistic combination of atomic-scale experiment and theory identify Ni antisites as the predominant defects in a lithium–manganese-rich cathode material. In addition, their formation energies are facet-dependent, with larger defect concentrations observed at open (010) facets.

Strain-induced vacancy stability shown across an interface
— Density functional theory (DFT) calculations show that among the four types of (001) SrTiO3 | (001) MgO interface structures, the TiO2-terminated SrTiO3 containing electrostatically attractive MgO and TiO ionion interactions form the most stable interface.

Shaking the bonds: Atomic vibrations drive insulator to metal
— Neutron and x-ray experiments, coupled with large-scale first-principles calculations have revealed the origin of the metal–insulator transition in vanadium dioxide, an intractable question in phase stability for more than 50 years.

Predictive calculations of cuprate magnetic properties
— Magnetic couplings in a realistic cuprate system have been correctly predicted for the first time with highly accurate Quantum Monte Carlo (QMC) calculations. Effective magnetic models of superconductivity (previously reliant on experiment) can now be derived with confidence from theory, which could lead to better fundamental predictions of superconductor behavior.

Elementary excitations in liquids
— Elementary excitations in metallic liquids were discovered through computer simulation, representing a major advance in the physics of liquids. In solids the elementary excitations of lattice dynamics are phonons, but in liquids they have a very short lifetime.


We're always happy to get feedback from our users. Please use the Comments form to send us your comments, questions, and observations.