Anuj Goyal
Anuj Goyal
Assistant Professor IIT Hyderabad
Verified email at - Homepage
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Origin of pronounced nonlinear band gap behavior in lead–tin hybrid perovskite alloys
A Goyal, S McKechnie, D Pashov, W Tumas, M Van Schilfgaarde, ...
Chemistry of Materials 30 (11), 3920-3928, 2018
A computational framework for automation of point defect calculations
A Goyal, P Gorai, H Peng, S Lany, V Stevanović
Computational Materials Science 130, 1-9, 2017
Insights into operational stability and processing of halide perovskite active layers
LT Schelhas, Z Li, JA Christians, A Goyal, P Kairys, SP Harvey, DH Kim, ...
Energy & Environmental Science 12 (4), 1341-1348, 2019
Capturing anharmonicity in a lattice thermal conductivity model for high-throughput predictions
SA Miller, P Gorai, BR Ortiz, A Goyal, D Gao, SA Barnett, TO Mason, ...
Chemistry of Materials 29 (6), 2494-2501, 2017
A data fusion approach to optimize compositional stability of halide perovskites
S Sun, A Tiihonen, F Oviedo, Z Liu, J Thapa, Y Zhao, NTP Hartono, ...
Matter 4 (4), 1305-1322, 2021
First-principles calculation of intrinsic defect chemistry and self-doping in PbTe
A Goyal, P Gorai, ES Toberer, V Stevanović
npj Computational Materials 3 (1), 42, 2017
Nanoindentation of gold and gold alloys by molecular dynamics simulation
Y Li, A Goyal, A Chernatynskiy, JS Jayashankar, MC Kautzky, SB Sinnott, ...
Materials Science and Engineering: A 651, 346-357, 2016
The importance of phase equilibrium for doping efficiency: iodine doped PbTe
J Male, MT Agne, A Goyal, S Anand, IT Witting, V Stevanović, GJ Snyder
Materials Horizons 6 (7), 1444-1453, 2019
On the dopability of semiconductors and governing material properties
A Goyal, P Gorai, S Anand, ES Toberer, GJ Snyder, V Stevanovic
Chemistry of Materials 32 (11), 4467-4480, 2020
A simple chemical guide for finding novel n-type dopable Zintl pnictide thermoelectric materials
P Gorai, A Goyal, ES Toberer, V Stevanović
Journal of materials chemistry A 7 (33), 19385-19395, 2019
Impact of homogeneous strain on uranium vacancy diffusion in uranium dioxide
A Goyal, SR Phillpot, G Subramanian, DA Andersson, CR Stanek, ...
Physical Review B 91 (9), 094103, 2015
Charge optimized many-body potential for aluminum
K Choudhary, T Liang, A Chernatynskiy, Z Lu, A Goyal, SR Phillpot, ...
Journal of Physics: Condensed Matter 27 (1), 015003, 2014
Computational Fermi level engineering and doping-type conversion of Mg: Ga2O3 via three-step synthesis process
A Goyal, A Zakutayev, V Stevanović, S Lany
Journal of Applied Physics 129 (24), 2021
Metastable rocksalt ZnO is -type dopable
A Goyal, V Stevanović
Physical Review Materials 2 (8), 084603, 2018
The influence of alloying on the stacking fault energy of gold from density functional theory calculations
A Goyal, Y Li, A Chernatynskiy, JS Jayashankar, MC Kautzky, SB Sinnott, ...
Computational Materials Science 188, 110236, 2021
The Conundrum of Relaxation Volumes in First-Principles Calculations of Charged Defects in UO2
A Goyal, K Mathew, RG Hennig, A Chernatynskiy, CR Stanek, ST Murphy, ...
Applied Sciences 9 (24), 5276, 2019
Segregation of ruthenium to edge dislocations in uranium dioxide
A Goyal, T Rudzik, B Deng, M Hong, A Chernatynskiy, SB Sinnott, ...
Journal of nuclear materials 441 (1-3), 96-102, 2013
Defect graph neural networks for materials discovery in high-temperature clean-energy applications
MD Witman, A Goyal, T Ogitsu, AH McDaniel, S Lany
Nature Computational Science 3 (8), 675-686, 2023
Formation of 6H-Ba3Ce0.75Mn2.25O9 during Thermochemical Reduction of 12R-Ba4CeMn3O12: Identification of a Polytype in the Ba(Ce,Mn)O3 Family
NA Strange, JE Park, A Goyal, RT Bell, JA Trindell, JD Sugar, KH Stone, ...
Inorganic Chemistry 61 (16), 6128-6137, 2022
Report on simulation of fission gas and fission product diffusion in UO2
AD Andersson, RT Perriot, G Pastore, MR Tonks, MW Cooper, XY Liu, ...
Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2016
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