For each compound, we perform complete electronic structure calculations, which include complete topological phase diagrams using different values of the Hubbard potential. Using a custom code to find the magnetic co-representations of all bands in all magnetic space groups, we generate data to be ...
In recent years, it has become possible to accelerate this process through the coupling of the CALculation of PHAse Diagram (CALPHAD) computational thermodynamics framework with high-throughput quantum mechanical calculations. This article reviews recent developments and applications in this area, and ...
Calculations of point defect energetics with Density Functional Theory (DFT) can provide valuable insight into several optoelectronic, thermodynamic, and kinetic properties. These calculations commonly use methods ranging from semi-local functionals witha-posterioricorrections to more computationally intensive hy...
First-principle high-throughput calculations of carrier effective masses of two-dimensional transition metal dichalcogenides * Two-dimensional group-VIB transition metal dichalcogenides (with the formula of MX2) emerge as a family of intensely investigated semiconductors that are promising for both electronic...
High-throughput calculations using van-der-Waals density-functional theory, validated against experimental structural data and calculated random-phase-approximation binding energies, allow to identify 1844 compounds that are either easily or potentially exfoliable, including all that are commonly exfoliated ...
An important modynamics and electronic structure calculations on top of DFT ab difference between the several-calculations and the HT philoso- initio codes (currently the Vienna Ab-initio Simulation Package phies is that the former concentrates on the calculation of a partic- (VASP) but the ...
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations[J] . Stefano Curtarolo,Wahyu Setyawan,Shidong Wang,Jun... Y Zhang,Q Xu,K Koepernik,... 被引量: 0发表: 2019年 Par: An approach to architecture-independent parallel programming. This dissertati...
3.2. First-principles calculations The second step consists in performing the first-principles calculations themselves. In this section the placeholder xxxx stands for the first-principles code used (currently, the interface with vasp [36], [37], [38] is fully implemented, while the interface to...
Ceder, Phosphates as lithium-ion battery cathodes: An evaluation based on high-throughput ab initio calculations. Chem. Mater. 23, 3495-3508 (2011).Phosphates as lithium-ion battery cathodes: An evaluation based on high-throughput ab initio calculations. Hautier, Geoffroy,Jain, Anubhav,Ong, ...
The screening from more than 1000 compounds is performed through BV-based method, and the ability to predict reliable tendency of the Li+ migration energy barriers is confirmed by comparing with the results from DFT calculations. β-Li3PS4 is taken as a model system to demonstrate the ...