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MP Center

Medasani, B., Haranczyk, M., Canning, A., & Asta, M. (2015). Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange–correlation functionals. Computational Materials Science, 101, 96–107. doi:10.1016/j.commatsci.2015.01.018

Schmitt, J., Gibbs, Z. M., Snyder, G. J., & Felser, C. (2015). Resolving the true band gap of ZrNiSn half-Heusler thermoelectric materials. Mater. Horiz., 2(1), 68–75. doi:10.1039/c4mh00142g

Ong, S. P., Cholia, S., Jain, A., Brafman, M., Gunter, D., Ceder, G., & Persson, K. A. (2015). The Materials Application Programming Interface (API): A simple, flexible and efficient API for materials data based on REpresentational State Transfer (REST) principles. Computational Materials Science, 97, 209–215. doi:10.1016/j.commatsci.2014.10.037

Liu, M., Rong, Z., Malik, R., Canepa, P., Jain, A., Ceder, G., & Persson, K. A. (2015). Spinel compounds as multivalent battery cathodes: a systematic evaluation based on ab initio calculations. Energy Environ. Sci., 8(3), 964–974. doi:10.1039/c4ee03389b

Cheng, L., Chen, W., Kunz, M., Persson, K., Tamura, N., Chen, G., & Doeff, M. (2015). Effect of Surface Microstructure on Electrochemical Performance of Garnet Solid Electrolytes. ACS Applied Materials & Interfaces, 7(3), 2073–2081. doi:10.1021/am508111r

Castelli, I. E., Hüser, F., Pandey, M., Li, H., Thygesen, K. S., Seger, B., … Jacobsen, K. W. (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Adv. Energy Mater., 5(2), n/a–n/a. doi:10.1002/aenm.201570007

Yu, J., Yan, Q., Chen, W., Jain, A., Neaton, J. B., & Persson, K. A. (2015). First-principles study of electronic structure and photocatalytic properties of MnNiO 3 as an alkaline oxygen-evolution photocatalyst . Chem. Commun., 51(14), 2867–2870. doi:10.1039/c4cc08111k

Isayev, O., Fourches, D., Muratov, E. N., Oses, C., Rasch, K., Tropsha, A., & Curtarolo, S. (2015). Materials Cartography: Representing and Mining Materials Space Using Structural and Electronic Fingerprints. Chemistry of Materials, 27(3), 735–743. doi:10.1021/cm503507h

Yan, Q., Li, G., Newhouse, P. F., Yu, J., Persson, K. A., Gregoire, J. M., & Neaton, J. B. (2015). Mn 2 V 2 O 7 : An Earth Abundant Light Absorber for Solar Water Splitting . Adv. Energy Mater., n/a–n/a. doi:10.1002/aenm.201401840

De Jong, M., Chen, W., Angsten, T., Jain, A., Notestine, R., Gamst, A., … Asta, M. (2015). Charting the complete elastic properties of inorganic crystalline compounds. Sci. Data, 2, 150009. doi:10.1038/sdata.2015.9

Cheng, L., Assary, R. S., Qu, X., Jain, A., Ong, S. P., Rajput, N. N., … Curtiss, L. A. (2015). Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening. The Journal of Physical Chemistry Letters, 6(2), 283–291. doi:10.1021/jz502319n

Gibbs, Z. M., Kim, H.-S., Wang, H., & Snyder, G. J. (2015). Band gap estimation from temperature dependent Seebeck measurement—Deviations from the 2e|S|maxTmax relation. Appl. Phys. Lett., 106(2), 022112. doi:10.1063/1.4905922

Agapito, L. A., Curtarolo, S., & Buongiorno Nardelli, M. (2015). Reformulation of DFT + U as a Pseudohybrid Hubbard Density Functional for Accelerated Materials Discovery . Physical Review X, 5(1). doi:10.1103/physrevx.5.011006

Aminorroaya Yamini, S., Wang, H., Gibbs, Z. M., Pei, Y., Mitchell, D. R. G., Dou, S. X., & Snyder, G. J. (2014). Thermoelectric performance of tellurium-reduced quaternary p-type lead–chalcogenide composites. Acta Materialia, 80, 365–372. doi:10.1016/j.actamat.2014.06.065

Kim, J. C., Li, X., Moore, C. J., Bo, S.-H., Khalifah, P. G., Grey, C. P., & Ceder, G. (2014). Analysis of Charged State Stability for Monoclinic LiMnBO 3 Cathode . Chemistry of Materials, 26(14), 4200–4206. doi:10.1021/cm5014174

Cheng, L., Crumlin, E. J., Chen, W., Qiao, R., Hou, H., Franz Lux, S., … Doeff, M. (2014). The origin of high electrolyte–electrode interfacial resistances in lithium cells containing garnet type solid electrolytes. Physical Chemistry Chemical Physics, 16(34), 18294. doi:10.1039/c4cp02921f

Kumar, M. H., Dharani, S., Leong, W. L., Boix, P. P., Prabhakar, R. R., Baikie, T., … Mathews, N. (2014). Lead-Free Halide Perovskite Solar Cells with High Photocurrents Realized Through Vacancy Modulation. Advanced Materials, 26(41), 7122–7127. doi:10.1002/adma.201401991

Toher, C., Plata, J. J., Levy, O., de Jong, M., Asta, M., Nardelli, M. B., & Curtarolo, S. (2014). High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model. Phys. Rev. B, 90(17). doi:10.1103/physrevb.90.174107

Ritov, Y., Bickel, P. J., Gamst, A. C., & Kleijn, B. J. K. (2014). The Bayesian Analysis of Complex, High-Dimensional Models: Can It Be CODA? Statistical Science, 29(4), 619–639. doi:10.1214/14-sts483

Zhou, M., Gibbs, Z. M., Wang, H., Han, Y., Xin, C., Li, L., & Snyder, G. J. (2014). Optimization of thermoelectric efficiency in SnTe: the case for the light band. Phys. Chem. Chem. Phys., 16(38), 20741–20748. doi:10.1039/c4cp02091j

Carrete, J., Mingo, N., Wang, S., & Curtarolo, S. (2014). Nanograined Half-Heusler Semiconductors as Advanced Thermoelectrics: An Ab Initio High-Throughput Statistical Study. Adv. Funct. Mater., 24(47), 7427–7432. doi:10.1002/adfm.201401201

Yang, L., Dacek, S., & Ceder, G. (2014). Proposed definition of crystal substructure and substructural similarity. Phys. Rev. B, 90(5). doi:10.1103/physrevb.90.054102

Zeier, W. G., Zhu, H., Gibbs, Z. M., Ceder, G., Tremel, W., & Snyder, G. J. (2014). Band convergence in the non-cubic chalcopyrite compounds Cu 2 MGeSe 4 . J. Mater. Chem. C, 2(47), 10189–10194. doi:10.1039/c4tc02218a

Carrete, J., Mingo, N., & Curtarolo, S. (2014). Low thermal conductivity and triaxial phononic anisotropy of SnSe. Appl. Phys. Lett., 105(10), 101907. doi:10.1063/1.4895770

Liu, K., Yan, Q., Chen, M., Fan, W., Sun, Y., Suh, J., … Wu, J. (2014). Elastic Properties of Chemical-Vapor-Deposited Monolayer MoS 2 , WS 2 , and Their Bilayer Heterostructures . Nano Lett., 14(9), 5097–5103. doi:10.1021/nl501793a

Kang, S., Mo, Y., Ong, S. P., & Ceder, G. (2014). Nanoscale Stabilization of Sodium Oxides: Implications for Na–O 2 Batteries . Nano Lett., 14(2), 1016–1020. doi:10.1021/nl404557w

Taylor, R. H., Rose, F., Toher, C., Levy, O., Yang, K., Buongiorno Nardelli, M., & Curtarolo, S. (2014). A RESTful API for exchanging materials data in the consortium. Computational Materials Science, 93, 178–192. doi:10.1016/j.commatsci.2014.05.014

Qiao, R., Lucas, I. T., Karim, A., Syzdek, J., Liu, X., Chen, W., … Yang, W. (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Adv. Mater. Interfaces, 1(3), n/a–n/a. doi:10.1002/admi.201300115

Ong, S. P., Richards, W. D., Jain, A., Hautier, G., Kocher, M., Cholia, S., … Ceder, G. (2013). Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Computational Materials Science, 68, 314–319. doi:10.1016/j.commatsci.2012.10.028

Pinheiro, M., Martin, R. L., Rycroft, C. H., & Haranczyk, M. (2013). High accuracy geometric analysis of crystalline porous materials. CrystEngComm, 15(37), 7531. doi:10.1039/c3ce41057a

Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., … Persson, K. A. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials, 1(1), 011002. doi:10.1063/1.4812323

Jain, A., Hautier, G., Moore, C. J., Ping Ong, S., Fischer, C. C., Mueller, T., … Ceder, G. (2011). A high-throughput infrastructure for density functional theory calculations. Computational Materials Science, 50(8), 2295–2310. doi:10.1016/j.commatsci.2011.02.023

Hautier, G., Fischer, C., Ehrlacher, V., Jain, A., & Ceder, G. (2011). Data Mined Ionic Substitutions for the Discovery of New Compounds. Inorg. Chem., 50(2), 656–663. doi:10.1021/ic102031h

Jain, A., Hautier, G., Ong, S. P., Moore, C. J., Fischer, C. C., Persson, K. A., & Ceder, G. (2011). Formation enthalpies by mixing GGA and GGA + U calculations . Phys. Rev. B, 84(4). doi:10.1103/physrevb.84.045115

Chan, M. K. Y., & Ceder, G. (2010). Efficient Band Gap Prediction for Solids. Physical Review Letters, 105(19). doi:10.1103/physrevlett.105.196403

Ceder, G. (2010). Opportunities and challenges for first-principles materials design and applications to Li battery materials. MRS Bulletin, 35(09), 693–701. doi:10.1557/mrs2010.681

Hautier, G., Fischer, C. C., Jain, A., Mueller, T., & Ceder, G. (2010). Finding Nature’s Missing Ternary Oxide Compounds Using Machine Learning and Density Functional Theory. Chemistry of Materials, 22(12), 3762–3767. doi:10.1021/cm100795d

Ong, S. P., Jain, A., Hautier, G., Kang, B., & Ceder, G. (2010). Thermal stabilities of delithiated olivine MPO4 (M=Fe, Mn) cathodes investigated using first principles calculations. Electrochemistry Communications, 12(3), 427–430. doi:10.1016/j.elecom.2010.01.010

Ping Ong, S., Wang, L., Kang, B., & Ceder, G. (2008). Li−Fe−P−O 2 Phase Diagram from First Principles Calculations . Chemistry of Materials, 20(5), 1798–1807. doi:10.1021/cm702327g

User Papers

Nagase, T., Suzuki, M., & Tanaka, T. (2015). Amorphous phase formation in Fe–Ag-based immiscible alloys. Journal of Alloys and Compounds, 619, 311–318. doi:10.1016/j.jallcom.2014.08.212

Castelli, I. E., Hüser, F., Pandey, M., Li, H., Thygesen, K. S., Seger, B., … Jacobsen, K. W. (2015). Light-Harvesting Materials: New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations (Adv. Energy Mater. 2/2015). Adv. Energy Mater., 5(2), n/a–n/a. doi:10.1002/aenm.201570007

Legrain, F., & Manzhos, S. (2015). Aluminum doping improves the energetics of lithium, sodium, and magnesium storage in silicon: A first-principles study. Journal of Power Sources, 274, 65–70. doi:10.1016/j.jpowsour.2014.10.037

Nagase, T., Suzuki, M., & Tanaka, T. (2015). Formation of amorphous phase with crystalline globules in Fe–Cu–Nb–B immiscible alloys. Journal of Alloys and Compounds, 619, 267–274. doi:10.1016/j.jallcom.2014.08.229

Brandt, R. E., Stevanović, V., Ginley, D. S., & Buonassisi, T. (2015). Identifying defect-tolerant semiconductors with high minority-carrier lifetimes: beyond hybrid lead halide perovskites. MRS Communications, 5(02), 265–275. doi:10.1557/mrc.2015.26

Longo, R. C., Kong, F. T., KC, S., Park, M. S., Yoon, J., Yeon, D.-H., … Cho, K. (2014). Phase stability of Li–Mn–O oxides as cathode materials for Li-ion batteries: insights from ab initio calculations. Physical Chemistry Chemical Physics, 16(23), 11233. doi:10.1039/c4cp00937a

Zhu, H., Sun, W., Armiento, R., Lazic, P., & Ceder, G. (2014). Band structure engineering through orbital interaction for enhanced thermoelectric power factor. Appl. Phys. Lett., 104(8), 082107. doi:10.1063/1.4866861

KC, S., Longo, R. C., Xiong, K., & Cho, K. (2014). Point defects in garnet-type solid electrolyte (c-Li7La3Zr2O12) for Li-ion batteries. Solid State Ionics, 261, 100–105. doi:10.1016/j.ssi.2014.04.021

Devidas, T. R., Chandra Shekar, N. V., Sundar, C. S., Chithaiah, P., Sorb, Y. A., Bhadram, V. S., … Rao, C. N. R. (2014). Pressure-induced structural changes and insulator-metal transition in layered bismuth triiodide, BiI 3 : a combined experimental and theoretical study . J. Phys.: Condens. Matter, 26(27), 275502. doi:10.1088/0953-8984/26/27/275502

Huang, J., Valenzano, L., Singh, T. V., Pandey, R., & Sant, G. (2014). Influence of (Al, Fe, Mg) Impurities on Triclinic Ca 3 SiO 5 : Interpretations from DFT Calculations . Crystal Growth & Design, 14(5), 2158–2171. doi:10.1021/cg401647f

He, K., Zhou, Y., Gao, P., Wang, L., Pereira, N., Amatucci, G. G., … Su, D. (2014). Sodiation via Heterogeneous Disproportionation in FeF 2 Electrodes for Sodium-Ion Batteries . ACS Nano, 8(7), 7251–7259. doi:10.1021/nn502284y

Kan, M., Adhikari, S., & Sun, Q. (2014). Ferromagnetism in MnX2 (X = S, Se) monolayers. Physical Chemistry Chemical Physics, 16(10), 4990. doi:10.1039/c3cp55146f

Bilalbegovi , G., Maksimovi , A., & Moha ek-Gro ev, V. (2014). Do cement nanoparticles exist in space? Monthly Notices of the Royal Astronomical Society, 442(2), 1319–1325. doi:10.1093/mnras/stu869

Fondell, M., Jacobsson, T. J., Boman, M., & Edvinsson, T. (2014). Optical quantum confinement in low dimensional hematite. J. Mater. Chem. A, 2(10), 3352. doi:10.1039/c3ta14846g

Armiento, R., Kozinsky, B., Hautier, G., Fornari, M., & Ceder, G. (2014). High-throughput screening of perovskite alloys for piezoelectric performance and thermodynamic stability. Phys. Rev. B, 89(13). doi:10.1103/physrevb.89.134103

Tang, X., Yao, X., Chen, Y., Song, B., Zhou, D., Kong, J., … Lu, X. (2014). CuInZnS-decorated graphene as a high-rate durable anode for lithium-ion batteries. Journal of Power Sources, 257, 90–95. doi:10.1016/j.jpowsour.2014.01.107

Tada, T., Takemoto, S., Matsuishi, S., & Hosono, H. (2014). ChemInform Abstract: High-Throughput ab initio Screening for Two-Dimensional Electride Materials. ChemInform, 45(48), no–no. doi:10.1002/chin.201448002

Chaudhry, A., Boutchko, R., Chourou, S., Zhang, G., Grønbech-Jensen, N., & Canning, A. (2014). First-principles study of luminescence in Eu 2 + -doped inorganic scintillators . Phys. Rev. B, 89(15). doi:10.1103/physrevb.89.155105

Khabibullin, A. R., & Woods, L. M. (2014). Ab Initio Investigation of Bi-Rich Bi1–x Sb x Alloys. Journal of Elec Materi, 43(9), 3110–3116. doi:10.1007/s11664-014-3276-1

Hautier, G., Miglio, A., Waroquiers, D., Rignanese, G.-M., & Gonze, X. (2014). How Does Chemistry Influence Electron Effective Mass in Oxides? A High-Throughput Computational Analysis. Chemistry of Materials, 26(19), 5447–5458. doi:10.1021/cm404079a

Aykol, M., & Wolverton, C. (2014). Publisher’s Note: Local environment dependent GGA + U method for accurate thermochemistry of transition metal compounds [Phys. Rev. B 90 , 115105 (2014)] . Phys. Rev. B, 90(11). doi:10.1103/physrevb.90.119904

Chinnappan, R. (2014). Thermodynamic stability of oxide phases of Fe–Cr based ODS steels via quantum mechanical calculations. Calphad, 45, 188–193. doi:10.1016/j.calphad.2013.12.008

Hoang, K., & Johannes, M. D. (2014). Defect chemistry in layered transition-metal oxides from screened hybrid density functional calculations. J. Mater. Chem. A, 2(15), 5224–5235. doi:10.1039/c4ta00673a

Kamachali, R. D., Borukhovich, E., Hatcher, N., & Steinbach, I. (2014). DFT-supported phase-field study on the effect of mechanically driven fluxes in Ni 4 Ti 3 precipitation . Modelling Simul. Mater. Sci. Eng., 22(3), 034003. doi:10.1088/0965-0393/22/3/034003

Ellis, J. K., Wen, X.-D., & Martin, R. L. (2014). Investigation of Thorium Salts As Candidate Materials for Direct Observation of the 229 m Th Nuclear Transition . Inorg. Chem., 53(13), 6769–6774. doi:10.1021/ic500570u

Varley, J. B., Lordi, V., Miglio, A., & Hautier, G. (2014). Electronic structure and defect properties of B 6 O from hybrid functional and many-body perturbation theory calculations: A possible ambipolar transparent conductor . Phys. Rev. B, 90(4). doi:10.1103/physrevb.90.045205

Qiao, R., Lucas, I. T., Karim, A., Syzdek, J., Liu, X., Chen, W., … Yang, W. (2014). Distinct Solid-Electrolyte-Interphases on Sn (100) and (001) Electrodes Studied by Soft X-Ray Spectroscopy. Adv. Mater. Interfaces, 1(3), n/a–n/a. doi:10.1002/admi.201300115

Tsai, P. -c., Hsu, W.-D., & Lin, S. -k. (2013). Atomistic Structure and Ab Initio Electrochemical Properties of Li4Ti5O12 Defect Spinel for Li Ion Batteries. Journal of the Electrochemical Society, 161(3), A439–A444. doi:10.1149/2.095403jes

Al-Maghrabi, M. A., Suzuki, J., Sanderson, R. J., Chevrier, V. L., Dunlap, R. A., & Dahn, J. R. (2013). Combinatorial Studies of Si1-xOx as a Potential Negative Electrode Material for Li-Ion Battery Applications. Journal of the Electrochemical Society, 160(9), A1587–A1593. doi:10.1149/2.115309jes

Martinez de la Hoz, J. M., Leung, K., & Balbuena, P. B. (2013). Reduction Mechanisms of Ethylene Carbonate on Si Anodes of Lithium-Ion Batteries: Effects of Degree of Lithiation and Nature of Exposed Surface. ACS Applied Materials & Interfaces, 5(24), 13457–13465. doi:10.1021/am404365r

Meinert, M., Hübner, T., Schmalhorst, J., Reiss, G., & Arenholz, E. (2013). Phase separation in Fe2CrSi thin films. Journal of Applied Physics, 114(11), 113908. doi:10.1063/1.4821972

Sarker, P., Prasher, D., Gaillard, N., & Huda, M. N. (2013). Predicting a new photocatalyst and its electronic properties by density functional theory. Journal of Applied Physics, 114(13), 133508. doi:10.1063/1.4821429

Wang, Y., Zhang, Y.-Y., Tang, J., Wu, H., Xu, M., Peng, Z., … Zheng, G. (2013). Simultaneous Etching and Doping of TiO 2 Nanowire Arrays for Enhanced Photoelectrochemical Performance . ACS Nano, 7(10), 9375–9383. doi:10.1021/nn4040876

Doeff, M. M., Cabana, J., & Shirpour, M. (2013). Titanate Anodes for Sodium Ion Batteries. J Inorg Organomet Polym, 24(1), 5–14. doi:10.1007/s10904-013-9977-8

Meinert, M., & Geisler, M. P. (2013). Phase stability of chromium based compensated ferrimagnets with inverse Heusler structure. Journal of Magnetism and Magnetic Materials, 341, 72–74. doi:10.1016/j.jmmm.2013.04.025

Zeng, Q., Peng, J., Oganov, A. R., Zhu, Q., Xie, C., Zhang, X., … Cheng, L. (2013). Prediction of stable hafnium carbides: Stoichiometries, mechanical properties, and electronic structure. Phys. Rev. B, 88(21). doi:10.1103/physrevb.88.214107

Xie, W., Xiong, W., Marianetti, C. A., & Morgan, D. (2013). Correlation and relativistic effects in U metal and U-Zr alloy: Validation of ab initio approaches . Phys. Rev. B, 88(23). doi:10.1103/physrevb.88.235128

Kan, M., Zhou, J., Sun, Q., Kawazoe, Y., & Jena, P. (2013). The Intrinsic Ferromagnetism in a MnO 2 Monolayer . The Journal of Physical Chemistry Letters, 4(20), 3382–3386. doi:10.1021/jz4017848

Sharma, V., Pilania, G., Rossetti, G. A., Slenes, K., & Ramprasad, R. (2013). Comprehensive examination of dopants and defects in BaTiO 3 from first principles . Phys. Rev. B, 87(13). doi:10.1103/physrevb.87.134109

Castelli, I. E., Olsen, T., Datta, S., Landis, D. D., Dahl, S., Thygesen, K. S., & Jacobsen, K. W. (2012). Computational screening of perovskite metal oxides for optimal solar light capture. Energy Environ. Sci., 5(2), 5814–5819. doi:10.1039/c1ee02717d

Rustad, J. R. (2012). Density functional calculations of the enthalpies of formation of rare-earth orthophosphates. American Mineralogist, 97(5-6), 791–799. doi:10.2138/am.2012.3948

Tran, T. T., & Obrovac, M. N. (2011). Alloy Negative Electrodes for High Energy Density Metal-Ion Cells. Journal of The Electrochemical Society, 158(12), A1411. doi:10.1149/2.083112jes