Advanced Materials

Research Highlights for Materials Theory and Simulation

1-4 of 4 Results
 

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.

 
 
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