Thermoelectric properties of DO3 V3Al using first principles calculations
نویسندگان
چکیده
منابع مشابه
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...
متن کاملFirst Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کاملStructural, electronic, and optical properties of NiAl3: First-principles calculations
We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the F...
متن کاملOptical 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...
متن کاملFirst-principles calculations of optical properties: Application to silicon clusters
We have developed an ab initio method to calculate optical properties of crystals, clusters, and surfaces starting from their fully relaxed atomic configurations. The approach allows dealing with systems consisting of up to several hundred atoms per unit cell. We present results for silicon clusters consisting of 20, 60, and 70 atoms. We calculate the optical dielectric response function for cl...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: RSC Advances
سال: 2017
ISSN: 2046-2069
DOI: 10.1039/c7ra08403j