Thermoelectric Efficiency of Single-Molecule Junctions: Phase Diagram Constructed from First-Principles Calculations

2015 ◽  
Vol 119 (52) ◽  
pp. 28728-28736 ◽  
Author(s):  
Ilias Amanatidis ◽  
Jing-Yao Kao ◽  
Li-Yang Du ◽  
Chun-Wei Pao ◽  
Yu-Chang Chen
Keyword(s):  
Phase Diagram ◽  
Single Molecule ◽  
First Principles ◽  
First Principles Calculations ◽  
Thermoelectric Efficiency ◽  
Single Molecule Junctions

OXIDATION PHASE DIAGRAM OF SMALL ALUMINUM CLUSTERS BASED ON FIRST-PRINCIPLES CALCULATIONS

2009 ◽  
Author(s):  
Ligen Wang ◽  
Maija M. Kuklja ◽  
Mark Elert ◽  
Michael D. Furnish ◽  
William W. Anderson ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculations ◽  
Aluminum Clusters

Conductance of Stretching Oligothiophene Single-Molecule Junctions: A First-Principles Study

2011 ◽  
Vol 115 (50) ◽  
pp. 25105-25108 ◽  
Author(s):  
Y.-H. Tang ◽  
V. M. K. Bagci ◽  
Jing-Han Chen ◽  
Chao-Cheng Kaun
Keyword(s):  
Single Molecule ◽  
First Principles ◽  
First Principles Study ◽  
Single Molecule Junctions

Impact of Dopants on the PbTe Thermoelectric Efficiency

2010 ◽  
Vol 1267 ◽  
Author(s):  
Ka Xiong ◽  
Rahul P Gupta ◽  
John B White ◽  
Bruce Gnade ◽  
Kyeongjae Cho
Keyword(s):  
Experimental Data ◽  
Electronic Structure ◽  
Charge State ◽  
First Principles ◽  
First Principles Calculations ◽  
Defect Level ◽  
Thermoelectric Efficiency ◽  
Group Iii ◽  
The Impact

AbstractWe investigated the impact of doping group III elements (Al, Ga, In and Tl) on the electronic structure of PbTe by first principles calculations. The impurity-induced defect level changes with respect to the charge state of the impurity. We find that among the four elements, Tl is the best candidate for the enhancement of thermoelectric efficiency, consistent with the experimental data.

scholarly journals Thermodynamic reassessment of Au-Pt-Sn system

2021 ◽  
Author(s):  
Jie-Qiong Hu ◽  
Ming Xie ◽  
Yongtai Chen ◽  
Jiheng Fang ◽  
Qiao Zhang
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Phase Composition ◽  
Ternary System ◽  
First Principles ◽  
Catalytic Properties ◽  
Calphad Method ◽  
First Principles Calculations ◽  
Formation Enthalpies ◽  
Equilibrium Structures

Abstract Au-Pt-Sn alloys are a novel class of materials with promising catalytic properties. This study provides updated information on phase equilibrium structures and thermodynamics of the Au-Pt-Sn ternary system. The formation enthalpies of Au-Sn and Pt-Sn binary subsystems were predicted by first principles calculations and these values were further refined by CALPHAD method. The results obtained accurately reproduced the experimental data. The reassessed phase diagram of the Au-Pt-Sn ternary system accurately described the phase composition of several Au-Pt-Sn alloys, which is essential for further modifications of these materials.

scholarly journals Computational Design of Mn4 Molecules with Strong Intramolecular Exchange Coupling

2011 ◽  
Vol 21 (2) ◽  
pp. 137
Author(s):  
Nguyen Anh Tuan ◽  
Nguyen Van Thanh ◽  
Tran Thi Thuy Nu ◽  
Nguyen Huy Sinh ◽  
Vu Van Khai ◽  
...  
Keyword(s):  
High Spin ◽  
Single Molecule ◽  
First Principles ◽  
Electronic Structures ◽  
Exchange Coupling ◽  
Computational Design ◽  
First Principles Calculations ◽  
Single Molecule Magnets ◽  
Intramolecular Exchange ◽  
Ferrimagnetic Structure

The geometric and electronic structures of [Mn44+Mn3+3(µ3-L2 -)3(µ3-X -(OAc) - 3(dbm) -3] (L = O, X = F, dbmH = dibenzoyl-methane) molecule has been studied by first-principles calculations. It was shown in our previous paper that the ferrimagnetic structure of Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules is determined by the $\pi $ type hybridization between the $d_{z^2}$ orbitals at the three high-spin Mn$^{3 + }$ ions and the $t_{2g}$ orbitals at the Mn$^{4 + }$ ion by the $p$ orbitals at the $\mu _{3}$-L$^{2 - }$ ions. To design new Mn$^{4 + }$Mn$^{3 + }_{3}$ molecules having much more stable ferrimagnetic state, one approach is suggested. That is controlling the Mn$^{4 + }$-($\mu _{3}$-L$^{2 - })$-Mn$^{3 + }$ exchange pathways by rational variation in $\mu _{3}$-L ligands to strengthen the hybridization between Mn ions. By this ligand variation, $J_{AB}$ can be enhanced by a factor of 3. Our results should facilitate the rational synthesis of new single-molecule magnets.

Insights into the composition exploration of novel hydrogen storage alloys: evaluation of the Mg–Ni–Nd–H phase diagram

2017 ◽  
Vol 5 (8) ◽  
pp. 3848-3864 ◽  
Author(s):  
Qian Li ◽  
Qun Luo ◽  
Qin-Fen Gu
Keyword(s):  
Phase Diagram ◽  
Hydrogen Storage ◽  
First Principles ◽  
Quaternary System ◽  
Alloy Composition ◽  
Experimental Measurements ◽  
Processing Conditions ◽  
First Principles Calculations ◽  
Hydrogen Storage Alloys ◽  
Efficient Tool

In order to provide an efficient tool to explore alloy composition and processing conditions for Mg-based alloys with good hydriding/dehydriding (H/D) properties, investigation of the Mg–Ni–Nd–H quaternary system was carried out by experimental measurements and CALPHAD thermodynamic analysis combined with first-principles calculations.

Phase diagram ofBiFeO3/LaFeO3superlattices studied by x-ray diffraction experiments and first-principles calculations

2014 ◽  
Vol 90 (10) ◽  
Author(s):  
Gijsbert Rispens ◽  
Benedikt Ziegler ◽  
Zeila Zanolli ◽  
Jorge Íñiguez ◽  
Philippe Ghosez ◽  
...  
Keyword(s):  
Phase Diagram ◽  
First Principles ◽  
First Principles Calculations ◽  
X Ray Diffraction ◽  
X Ray
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