Thermoelectric properties of rocksalt ZnO from first-principles calculations

First-Principles Calculations of Thermoelectric Properties of IV–VI Chalcogenides 2D Materials

1 Aerospace and Mechanical Engineering Department, University of Notre Dame, Notre Dame, IN, United States, 2 Departamento de Ingeniería Mecánica y Metalúrgica, Pontificia Universidad Católica de Chile, Santiago, Chile, 3 Facultad de Física, Instituto de Física, Pontificia Universidad Católica de Chile, Santiago, Chile, 4 Centro de Investigación en Nanotecnología y Materiales Avanzados (CIEN-UC...

Optical properties of calcium under pressure from first-principles calculations

Ion Errea,1,2,3,* Bruno Rousseau,2,3,† Asier Eiguren,1,2 and Aitor Bergara1,2,3 1Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 644 Postakutxatila, 48080 Bilbao, Basque Country, Spain 2Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 4, 20018 Donostia, Basque Country, Spain 3Centro de Fı́sica de Materi...

Magnetic properties of Quantum Corrals from first–principles calculations

We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corral and the possibility of the appearance of spin–polarized states. In order to classify the peaks in the calculated density of states with orbital ...

Phase stability of ScN-based solid solutions for thermoelectric applications from first-principles calculations

Magnetism of Chromia from First-Principles Calculations