scholarly journals DFTTK: Density Functional Theory ToolKit for high-throughput lattice dynamics calculations

Calphad ◽  
2021 ◽  
Vol 75 ◽  
pp. 102355
Author(s):  
Yi Wang ◽  
Mingqing Liao ◽  
Brandon J. Bocklund ◽  
Peng Gao ◽  
Shun-Li Shang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Functional Theory

scholarly journals Designing of magnetic MAB phases for energy applications

2021 ◽  
Vol 9 (13) ◽  
pp. 8805-8813
Author(s):  
Chen Shen ◽  
Qiang Gao ◽  
Nuno M. Fortunato ◽  
Harish K. Singh ◽  
Ingo Opahle ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Permanent Magnet ◽  
High Throughput ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Energy Applications

Based on high-throughput density functional theory calculations, we performed screening for stable magnetic MAB compounds and predicted potential strong magnets for permanent magnet and magnetocaloric applications.

scholarly journals On the microscopic dynamics of the ‘Einstein solids’ AlV2Al20 and GaV2Al20, and of YV2Al20: a benchmark system for ‘rattling’ excitations

2015 ◽  
Vol 17 (38) ◽  
pp. 24837-24850 ◽  
Author(s):  
Michael Marek Koza ◽  
Hannu Mutka ◽  
Yoshihiko Okamoto ◽  
Jun-ichi Yamaura ◽  
Zenji Hiroi
Keyword(s):  
Density Functional Theory ◽  
High Resolution ◽  
Neutron Scattering ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Inelastic Neutron Scattering ◽  
Inelastic Neutron ◽  
Functional Theory ◽  
Inelastic Response ◽  
Benchmark System

The inelastic response of AV2Al20 (with A = Al, Ga and Y) was probed by high-resolution inelastic neutron scattering experiments and density functional theory (DFT) based lattice dynamics calculations (LDC).

High throughput first-principles calculations of bixbyite oxides for TCO applications

2014 ◽  
Vol 16 (33) ◽  
pp. 17724-17733 ◽  
Author(s):  
Nasrin Sarmadian ◽  
Rolando Saniz ◽  
Bart Partoens ◽  
Dirk Lamoen ◽  
Kalpana Volety ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
First Principles ◽  
Density Functional ◽  
Transparent Conducting Oxide ◽  
First Principles Calculations ◽  
Functional Theory ◽  
High Throughput Computing ◽  
Transparent Conducting ◽  
Computing Scheme

We present a high-throughput computing scheme based on density functional theory (DFT) to generate a class of oxides and screen them with the aim of identifying those that might be electronically appropriate for transparent conducting oxide (TCO) applications.

scholarly journals Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials

2017 ◽  
Vol 19 (15) ◽  
pp. 10133-10139 ◽  
Author(s):  
Ariel Lozano ◽  
Bruno Escribano ◽  
Elena Akhmatskaya ◽  
Javier Carrasco
Keyword(s):  
Density Functional Theory ◽  
High Throughput ◽  
Density Functional ◽  
Van Der Waals ◽  
Functional Theory ◽  
Electroactive Materials ◽  
Computational Screening ◽  
Inclusive Density ◽  
Selection Of

This work provides solid guidance for the selection of accurate and robust vdW-inclusive methods for high-throughput computational screening of layered electroactive materials.

Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory

2012 ◽  
Vol 60 (13-14) ◽  
pp. 5204-5216 ◽  
Author(s):  
Shun-Li Shang ◽  
Louis G. Hector ◽  
Siqi Shi ◽  
Yue Qi ◽  
Yi Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Elastic Properties ◽  
Lattice Dynamics ◽  
Density Functional ◽  
Functional Theory
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