Publications

X Author: Kristin A. Persson

2013

Karim, Altaf, , Sonia Fosse, and Kristin A. Persson."Surface structure and equilibrium particle shape of the LiMn2O4 spinel from first-principles calculations."Physical Review B 87.7 (2013). DOI(link is external)
Wu, Yabi, Predrag Lazic, Geoffroy Hautier, Kristin A. Persson, and Gerbrand Ceder."First principles high throughput screening of oxynitrides for water-splitting photocatalysts."Energy & Environmental Science 6.1 (2013) 157-168. DOI(link is external)

2012

Gunter, Dan, Shreyas Cholia, Anubhav Jain, , Michael Kocher, Kristin A. Persson, Lavanya Ramakrishnan, Shyue P. Ong, and Gerbrand Ceder."Community Accessible Datastore of High-Throughput Calculations: Experiences from the Materials Project."High Performance Computing, Networking, Storage and Analysis (SCC) 2012 (2012) 1244-1251. DOI(link is external)
Lee, Eunseok, and Kristin A. Persson."Li absorption and intercalation in single layer graphene and few layer graphene by first principles."Nano letters 12.9 (2012) 4624-4628. DOI(link is external)
Grimvall, , Göran, , Blanka Magyari-Köpe, , Vidvuds Ozoliņš, and Kristin A. Persson."Lattice instabilities in metallic elements."Reviews of Modern Physics 84.2 (2012). DOI(link is external)
Persson, Kristin A., , Bryn Waldwick, , Predrag Lazic, and Gerbrand Ceder."Prediction of solid-aqueous equilibria: Scheme to combine first-principles calculations of solids with experimental aqueous states."Physical Review B 85.23 (2012). DOI(link is external)
Lee, Eunseok, and Kristin A. Persson."Revealing the coupled cation interactions behind the electrochemical profile of LixNi0.5Mn1.5O4."Energy & Environmental Science 5.3 (2012) 6047-6051. DOI(link is external)

2011

Jain, Anubhav, Geoffroy Hautier, Shyue P. Ong, Charles J. Moore, Christopher C. Fischer, Kristin A. Persson, and Gerbrand Ceder."Formation enthalpies by mixing GGA and GGA+ U calculations."Physical Review B 84.4 (2011). DOI(link is external)
Jain, Anubhav, Geoffroy Hautier, Charles J. Moore, Shyue P. Ong, Christopher C. Fischer, Tim Mueller, Kristin A. Persson, and Gerbrand Ceder."A high-throughput infrastructure for density functional theory calculations."Computational Materials Science 50 (2011) 2295-2310. DOI(link is external)

2010

Persson, Kristin A., Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, and Gerbrand Ceder."Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations."Physical Review B 82.12-15 (2010) 125416. DOI(link is external)
Persson, Kristin A., Vijay A. Sethuraman, Laurence J. Hardwick, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, Venkat Srinivasan, Robert Kostecki, and Gerbrand Ceder."Lithium diffusion in graphitic carbon."The Journal of Physical Chemistry Letters 1.8 (2010) 1176-1180. DOI(link is external)

2009

Tang, Lei, Byungchan Han, Kristin A. Persson, Cody Friesen, Ting He, Karl Sieradzki, and Gerbrand Ceder."Electrochemical stability of nanometer-scale Pt particles in acidic environments."Journal of the American Chemical Society 132.2 (2009) 596-600. DOI(link is external)
Doe, Robert E, Kristin A. Persson, Geoffroy Hautier, and Gerbrand Ceder."First Principles Study of the Li-BiF Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium."Electrochemical and Solid State Letters 12.7 (2009) A125-A128. DOI(link is external)

2008

Bi, Lei, Alexander R. Taussig, Hyun-Suk Kim, Lei Wang, Gerald F. Dionne, D. Bono, Kristin A. Persson, Gerbrand Ceder, and Caroline A. Ross."Structural, magnetic, and optical properties of BiFeO3 and Bi2FeMnO6 epitaxial thin films: An experimental and first-principles study."Physical Review B 78 (2008) 104106. DOI(link is external)
Sivakumar, , V., Caroline A. Ross, , N. Yabuuchi, , Yang Shao-Horn, Kristin A. Persson, and Gerbrand Ceder."Electrochemical Control of the Magnetic Moment of CrO2."Journal of The Electrochemical Society 155 (2008) P83-P88.
Doe, Robert E, Kristin A. Persson, Ying Shirley Meng, and Gerbrand Ceder."First-Principles Investigation of the Li-Fe-F Phase Diagram and Equilibrium and Nonequilibrium Conversion Reactions of Iron Fluorides with Lithium."Chemistry of Materials 20.16 (2008) 5274-5283. DOI(link is external)
Predith, A., Gerbrand Ceder, Chris Wolverton, Kristin A. Persson, and Tim Mueller."Ab initio prediction of ordered ground-state structures in ZrO2-Y2O3."Physical Review B 77 (2008). DOI(link is external)
Bengtson, , Amelia, Kristin A. Persson, and , Dane Morgan."Ab initio study of the composition dependence of the pressure-induced spin crossover in perovskite (Mg1-x,Fex)SiO3."Earth and Planetary Science Letters 265 (2008) 535-545.

2007

Gallardo-Amores, Jose M., Neven Biskup, Ulises Amador, Kristin A. Persson, Gerbrand Ceder, and M. Elena Arroyo y de Dompablo."Computational and Experimental Investigation of the Transformation of V2O5 Under Pressure."Chemistry of Materials 19 (2007) 5262-5271. DOI(link is external)

2006

Persson, Kristin A., Amelia Bengtson, Gerbrand Ceder, and Dane Morgan."Ab initio study of the composition dependence of the pressure-induced spin transition in the (Mg1-x,Fex)O system."Geophysical Research Letters 33 (2006).
Persson, Kristin A., Gerbrand Ceder, and Dane Morgan."Spin transitions in the FexMn1-xS2 system."Physical Review B 73 (2006).

2003

Curtarolo, Stefano, Dane Morgan, Kristin A. Persson, John Rodgers, and Gerbrand Ceder."Predicting Crystal Structures with Data Mining of Quantum Calculations."Physical Review Letters 91 (2003).

2000

Ekman, Mathias, Kristin A. Persson, and Goran Grimvall."Lattice dynamics and thermodynamic properties of the B-Sn phase in Si."Physical Review B 62 (2000) 14784-14789.
Persson, Kristin A., Mathias Ekman, and Vidvuds Ozoliņš."Phonon instabilities in bcc Sc, Ti, La, and Hf."Physical Review B 61 (2000) 11221-11224.
Ekman, Mathias, Kristin A. Persson, and Goran Grimvall."Phase diagram and lattice instability in tungsten-rhenium alloys."Journal of Nuclear Materials 278 (2000) 273-276.