Publications

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Journal Article
Lehner AJ, Wang H, Fabini DH, Liman CD, Hébert C-A, Perry EE, Wang M, Bazan GC, Chabinyc ML, Seshadri R.  2015.  Electronic structure and photovoltaic application of BiI3. Applied Physics Letters. 107:131109.
Knappschneider A, Litterscheid C, Kurzman JA, Seshadri R, Albert B.  2011.  Crystal structure refinement and bonding patterns of CrB4: a boron-rich boride with a framework of tetrahedrally coordinated B atoms.. Inorganic Chemistry. 50(21):10540–10542.
Lehner AJ, Fabini DH, Evans HA, Hébert C-A, Smock SR, Hu J, Wang H, Zwanziger JW, Chabinyc ML, Seshadri R.  2015.  Crystal and Electronic Structures of Complex Bismuth Iodides A 3Bi2I9 (A= K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics. Chemistry of Materials. 27:7137–7148.
Denault KA, Brgoch J, Gaultois MW, Mikhailovsky A, Petry R, Winkler H, DenBaars SP, Seshadri R.  2014.  Consequences of Optimal Bond Valence on Structural Rigidity and Improved Luminescence Properties in Sr x Ba2–x SiO4: Eu2+ Orthosilicate Phosphors. Chemistry of Materials. 26:2275–2282.
Garcia CAC, Bocarsly JD, Seshadri R.  2020.  Computational screening of magnetocaloric alloys. Physical Review Materials. 4:024402.
Fabini DH, Koerner M, Seshadri R.  2019.  Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies. Chemistry of Materials.
Denault KA, Brgoch J, Kloß SD, Gaultois MW, Siewenie J, Page K, Seshadri R.  2015.  Average and Local Structure, Debye Temperature, and Structural Rigidity in Some Oxide Compounds Related to Phosphor Hosts. ACS applied materials & interfaces. 7:7264–7272.
Alexander GCB, Fabini DH, Seshadri R, Kanatzidis MG.  2018.  AuPb2I7: A Narrow Bandgap Au3+ Iodide Semiconductor. Inorganic chemistry.
Pilar K, Deng Z, Preefer MB, Cooley JA, Clément R, Seshadri R, Cheetham AK.  2019.  Ab initio computation for solid-state 31 P NMR of inorganic phosphates: revisiting X-ray structures. Physical Chemistry Chemical Physics.
Brgoch J, Lehner AJ, Chabinyc M, Seshadri R.  2014.  Ab Initio Calculations of Band Gaps and Absolute Band Positions of Polymorphs of RbPbI3 and CsPbI3: Implications for Main-Group Halide Perovskite Photovoltaics. The Journal of Physical Chemistry C. 118:27721–27727.

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