|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Method and Experimental Approaches for Model Development and Validation, Uncertainty Quantification, and Stochastic Predictions
||Benchmarking Density Functional Theory Based Methods to Predict Optical and Electronics Properties of 2H-TaX2 (X=S, Se)
||Sugata Chowdhury, Kamal Choudhary, Angela R. Hight Walker, Francesca Tavazza
|On-Site Speaker (Planned)
Tantalum diselenide (2H-TaSe2) are electronically interesting materials because they exhibit several phase transitions due to a delicate balance among competing electronic ground states. At low temperature it changes to the charge density waves states by breaking translational symmetry. While Density Functional Theory (DFT) has a very important role in predicting properties and structures for this material. The choice of exchange-correlation functional and pseudopotential may affect its results. In this work, we compared results obtained using six popular density functionals (PBE, LDA, PW, PW91, PBESol, OptB88) and three pseudopotential (PAW, ultrasoft, and normconserving). To assess the performance of functional and pseudopotential, we compared our results to experimental values. We found that OptB88, and PBESol are good to predict the electronic structure and formation energy, and that the normconserving pseudopotentials and LDA are well reproduce experimental optical properties of 2H-TaX2. We will also discuss the relation between optical properties and convergence parameters.
||Planned: Supplemental Proceedings volume