Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR)

Role of Rotation Angle and Grain Boundary in Tuning the Li Intercalation Concentration to Induce Phase Transition in Bilayer MoS2

“…Here, we mainly list four typical GB structures, including a three-mirror twin 60° GBs and a 10.89° mirror twin GB, as shown in Figure a–d. The most stable intercalation sites near GBs were obtained by the Structures of Alloy Generation And Recognition (SAGAR) . The detailed structure model and the binding energy of lithium are shown in Figure S2 and Table S2.…”

High-throughput computational materials screening of transition metal peroxides

“…To determine the defect concentration of oxygen vacancies in the 2D Pmmn-TiO 3 , we enumerate all configurations of V O using the Structures of Alloy Generation and Recognition (SAGAR) method. 37 Considering the DH (a) D for TiO 3 , we find that the V O in layer A has a much lower DH (a) D compared with other intrinsic defects. Thus, we focus on structures containing V O in layer A using a 2 Â 2 Â 1 supercell.…”

Atomic mechanism of lithium intercalation induced phase transition in layered MoS2

“…A 1 × √3 rectangular supercell is selected, including two MoS 2 unit cells. To determine the optimal adsorption sites of Li, we compared all of the possible adsorption sites using Structures of Alloy Generation And Recognition (SAGAR), 44 and the results show that Li tended to adsorb at the top of the Mo atom in both H and T′ phases. We calculate the energies for lithium atom adsorption of H and T′ phase MoS 2 , as shown in Fig.…”