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Bajaj, Saurabh
- Li, Guodong and Bajaj, Saurabh, el al. (2016) p-Type Co Interstitial Defects in Thermoelectric Skutterudite CoSb_3 Due to the Breakage of Sb_4-Rings; Chemistry of Materials; Vol. 28; No. 7; 2172-2179; 10.1021/acs.chemmater.6b00112
- Chen, Wei and Pöhls, Jan-Hendrik, el al. (2016) Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment; Journal of Materials Chemistry C; Vol. 4; No. 20; 4414-4426; 10.1039/C5TC04339E
- Bajaj, Saurabh and Wang, Heng, el al. (2016) Calculation of dopant solubilities and phase diagrams of X–Pb–Se (X = Br, Na) limited to defects with localized charge; Journal of Materials Chemistry C; Vol. 4; No. 9; 1769-1775; 10.1039/C5TC03970C
- Aydemir, Umut and Pöhls, Jan-Hendrik, el al. (2016) YCuTe_2: a member of a new class of thermoelectric materials with CuTe_4-based layered structure; Journal of Materials Chemistry A; Vol. 4; No. 7; 2461-2472; 10.1039/C5TA10330D
- Zhu, Hong and Hautier, Geoffroy, el al. (2015) Computational and experimental investigation of TmAgTe_2 and XYZ_2 compounds, a new group of thermoelectric materials identified by first-principles high-throughput screening; Journal of Materials Chemistry C; Vol. 3; No. 40; 10554-10565; 10.1039/c5tc01440a
- Bajaj, Saurabh and Pomrehn, Gregory S., el al. (2015) Ab initio study of intrinsic point defects in PbTe: an insight into phase stability; Acta Materialia; Vol. 92; 72-80; 10.1016/j.actamat.2015.03.034
- Bajaj, Saurabh and Haverty, Michael G., el al. (2015) Phase stability in nanoscale material systems: extension from bulk phase diagrams; Nanoscale; Vol. 7; No. 21; 9868-9877; 10.1039/c5nr01535a
- Bajaj, Saurabh and Sevik, Cem, el al. (2012) On the limitations of the DFT+U approach to energetics of actinides; Computational Materials Science; Vol. 59; 48-56; 10.1016/j.commatsci.2012.02.023
