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Records 1 to 77 of 77

1.  Zawadzki, P. P.; Perkins, J.; Lany, S. (2014). Modeling Amorphous Thin Films: Kinetically Limited Minimization. Article No. 094203. Physical Review. B, Condensed Matter and Materials Physics. Vol. 90(9), 1 September 2014; 5 pp.; NREL Report No. JA-5K00-62106. http://dx.doi.org/10.1103/PhysRevB.90.094203

2.  Vidal, J.; Lany, S.; Francis, K.; Kokenyesi, R.; Tate, J. (2014). Structural and Electronic Modification of Photovoltaic SnS by Alloying. Article No. 113507. Journal of Applied Physics. Vol. 115(11), 21 March 2014; 6 pp.; NREL Report No. JA-5900-60746. http://dx.doi.org/10.1063/1.4868974

3.  Stevanovic, V.; Lany, S.; Ginley, D. S.; Tumas, W.; Zunger, A. (2014). Assessing Capability of Semiconductors to Split Water Using Ionization Potentials and Electron Affinities Only. Physical Chemistry Chemical Physics. Vol. 16(8), 28 February 2014; pp. 3706-3714; NREL Report No. JA-5900-60753. http://dx.doi.org/10.1039/C3CP54589J

4.  Subramaniyan, A.; Perkins, J. D.; O'Hayre, R. P.; Lany, S.; Stevanovic, V.; Ginley, D. S.; Zakutayev, A. (2014). Non-Equilibrium Deposition of Phase Pure Cu2O Thin Films at Reduced Growth Temperature. Article No. 022105. APL Materials. Vol. 2(2), February 2014; 6 pp.; NREL Report No. JA-5900-61366. http://dx.doi.org/10.1063/1.4865457

5.  Ke, Y.; Lany, S.; Berry, J. J.; Perkins, J. D.; Parilla, P. A.; Zakutayev, A.; Ohno, T.; O'Hayre, R.; Ginley, D. S. (2014). Enhanced Electron Mobility Due to Dopant-Defect Pairing in Conductive ZnMgO. Advanced Functional Materials. Vol. 24(19), 21 May 2014; pp. 2875-2882; NREL Report No. JA-5F00-62248. http://dx.doi.org/10.1002/adfm.201303204

6.  Nagaraja, A. R.; Stone, K. H.; Toney, M. F.; Peng, H.; Lany, S.; Mason, T. O. (2014). Experimental Characterization of a Theoretically Designed Candidate p-Type Transparent Conducting Oxide: Li-Doped Cr2MnO4. Chemistry of Materials. Vol. 26(15), 12 August 2014; pp. 4598-4604; NREL Report No. JA-5K00-62761. http://dx.doi.org/10.1021/cm501974t

7.  Ndione, P. F.; Shi, Y.; Stevanovic, V.; Lany, S.; Zakutayev, A.; Parilla, P. A.; Perkins, J. D.; Berry, J. J.; Ginley, D. S.; Toney, M. F. (2014). Control of the Electrical Properties in Spinel Oxides by Manipulating the Cation Disorder. Advanced Functional Materials. Vol. 24(5), 5 February 2014; pp. 610-618; NREL Report No. JA-5900-62045. http://dx.doi.org/10.1002/adfm.201302535

8.  Lany, S. (2014). Polymorphism, Band-Structure, Band-Lineup, and Alloy Energetics of the Group II Oxides and Sulfides MgO, ZnO, CdO, MgS, ZnS, CdS. Paper No. 89870K. Teherani, F. H., Look, D. C., and Rogers, D. J., eds. Oxide-Based Materials and Devices V: Proceedings of SPIE Conference, 3-5 February 2014, San Francisco, California. Proceedings of SPIE - The International Society for Optical Engineering, Volume 8987. Bellingham, WA: International Society for Optical Engineering (SPIE) 8 pp.; NREL Report No. CP-5K00-61169. http://dx.doi.org/10.1117/12.2043587

9.  Peng, H.; Perkins, J. D.; Lany, S. (2014). Multivalency of Group 15 Dopants in SnO2. Chemistry of Materials. Vol. 26(16), 26 August 2014; pp. 4876-4881; NREL Report No. JA-5K00-62365. http://dx.doi.org/10.1021/cm502411g

10.  Zakutayev, A.; Caskey, C. M.; Fioretti, A. N.; Ginley, D. S.; Vidal, J.; Stevanoic, V.; Tea, E.; Lany, S. (2014). Defect Tolerant Semiconductors for Solar Energy Conversion. Journal of Physical Chemistry Letters. Vol. 5(7), 3 April 2014; pp. 1117-1125; NREL Report No. JA-5900-61368. http://dx.doi.org/10.1021/jz5001787

11.  Zawadzki, P.; Baranowski, L. L.; Peng, H.; Toberer, E. S.; Ginley, D. S.; Tumas, W.; Zakutayev, A.; Lany, S. (2013). Evaluation of Photovoltaic Materials within the Cu-Sn-S Family. Article No. 253902. Applied Physics Letters. Vol. 103(25), 16 December 2013; 5 pp.; NREL Report No. JA-5900-60907. http://dx.doi.org/10.1063/1.4851896

12.  Peng, H.; Zakutayev, A.; Lany, S.; Paudel, T. R.; d'Avezac, M.; Ndione, P. F.; Perkins, J. D.; Ginley, D. S.; Nagaraja, A. R.; Perry, N. H.; Mason, T. O.; Zunger, A. (2013). Li-Doped Cr2MnO4: A New p-Type Transparent Conducting Oxide by Computational Materials Design. Advanced Functional Materials. Vol. 23(42), 13 November 2013; pp. 5267-5276; NREL Report No. JA-5900-57623. http://dx.doi.org/10.1002/adfm.201300807

13.  Peng, H.; Scanlon, D. O.; Stevanovic, V.; Vidal, J.; Watson, G. W.; Lany, S. (2013). Convergence of Density and Hybrid Functional Defect Calculations for Compound Semiconductors. Article No. 115201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 88(11), 15 September 2013; 7 pp.; NREL Report No. JA-5900-60129. http://dx.doi.org/10.1103/PhysRevB.88.115201

14.  Peng, H.; Lany, S. (2013). Polymorphic Energy Ordering of MgO, ZnO, GaN, and MnO within the Random Phase Approximation. Article No. 174113. Physical Review. B, Condensed Matter and Materials Physics. Vol. 87(17), 1 May 2013; 5 pp.; NREL Report No. JA-5900-58592. http://dx.doi.org/10.1103/PhysRevB.87.174113

15.  Lany, S. (2013). Band-Structure Calculations for the 3d Transition Metal Oxides in GW. Article No. 085112. Physical Review. B, Condensed Matter and Materials Physics. Vol. 87(8), 15 February 2013; 9 pp.; NREL Report No. JA-5900-56733. http://dx.doi.org/10.1103/PhysRevB.87.085112

16.  Zakutayev, A.; Perry, N. H.; Mason, T. O.; Ginley, D. S.; Lany, S. (2013). Non-Equilibrium Origin of High Electrical Conductivity in Gallium Zinc Oxide Thin Films. Article No. 232106. Applied Physics Letters. Vol. 103(23), 2 December 2013; 4 pp.; NREL Report No. JA-5900-60923. http://dx.doi.org/10.1063/1.4841355

17.  Zakutayev, A.; Zhang, X.; Nagaraja, A.; Yu, L.; Lany, S.; Mason, T. O.; Ginley, D. S.; Zunger, A. (2013). Theoretical Prediction and Experimental Realization of Missing Materials. Abstract No. INOR-716. American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana. Washington, DC: American Chemical Society (ACS) 1 pg.; NREL Report No. AB-5200-58866.

18.  Lany, S.; Peng, H.; Ndione, P.; Zakutayev, A.; Ginley, D. S. (2013). Novel Solar Energy Conversion Materials by Design of Mn(II) Oxides. Abstract No. ENFL-339. American Chemical Society. Abstracts of Papers of the 245th ACS National Meeting, 7-11 April 2013, New Orleans, Louisiana. Washington, DC: American Chemical Society (ACS) 1 pg.; NREL Report No. AB-5900-58856.

19.  Lany, S.; Peng, H.; Ndione, P.; Zakutayev, A.; Ginley, D. S. (2013). Novel Solar Energy Conversion Materials by Design of Mn(II) Oxides. Preprints of Papers -- American Chemical Society, Division of Energy and Fuels. Vol. 58(1), April 2013; Washington, DC: American Chemical Society (ACS) pp. 422-423; NREL Report No. CP-5900-60849.

20.  Zakutayev, A.; Zhang, X.; Nagaraja, A.; Yu, L.; Lany, S.; Mason, T. O.; Ginley, D. S.; Zunger, A. (2013). Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach. Journal of the American Chemical Society. Vol. 135(27), 10 July 2013; pp. 10048-10054; NREL Report No. JA-5200-58708. http://dx.doi.org/10.1021/ja311599g

21.  McKenna, K. P.; Wolf, M. J.; Shluger, A. L.; Lany, S.; Zunger, A. (2012). Two-Dimensional Polaronic Behavior in the Binary Oxides m-HfO2 and m-ZrO2. Article No. 116403. Physical Review Letters. Vol. 108(11), 16 March 2012; 5 pp.; NREL Report No. JA-5900-55000. http://dx.doi.org/10.1103/PhysRevLett.108.116403

22.  Peng, H.; Lany, S. (2012). Semiconducting Transition-Metal Oxides Based on D5 Cations: Theory for MnO and Fe2O3. Article No. 201202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(20), 15 May 2012; 5 pp.; NREL Report No. JA-5900-53945. http://dx.doi.org/10.1103/PhysRevB.85.201202

23.  Stevanovic, V.; Lany, S.; Zhang, X.; Zunger, A. (2012). Correcting Density Functional Theory for Accurate Predictions of Compound Enthalpies of Formation: Fitted Elemental-Phase Reference Energies. Article No. 115104. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(11), 15 March 2012; 12 pp.; NREL Report No. JA-5900-54227. http://dx.doi.org/10.1103/PhysRevB.85.115104

24.  Lany, S.; Zakutayev, A.; Mason, T. O.; Wagner, J. F.; Poeppelmeier, K. R.; Perkins, J. D.; Berry, J. J.; Ginley, D. S.; Zunger, A. (2012). Surface Origin of High Conductivities in Undoped In2O3 Thin Films. Article No. 016802. Physical Review Letters. Vol. 108(1), 6 January 2012; 5 pp.; NREL Report No. JA-5900-53468. http://dx.doi.org/10.1103/PhysRevLett.108.016802

25.  Zhang, X.; Stevanovic, V.; d'Avezac, M.; Lany, S.; Zunger, A. (2012). Prediction of A2BX4 Metal-Chalcogenide Compounds via First-Principles Thermodynamics. Article No. 014109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(1), 1 July 2012; 14 pp.; NREL Report No. JA-5900-55301. http://dx.doi.org/10.1103/PhysRevB.86.014109

26.  Zakutayev, A.; Paudel, T. R.; Ndione, P. F.; Perkins, J. D.; Lany, S.; Zunger, A.; Ginley, D. S. (2012). Cation Off-Stoichiometry Leads to High p-Type Conductivity and Enhanced Transparency in Co2ZnO4 and Co2NiO4 Thin Films. Article No. 085204. Physical Review. B, Condensed Matter and Materials Physics. Vol. 85(8), 15 February 2012; 8 pp.; NREL Report No. JA-5200-55002. http://dx.doi.org/10.1103/PhysRevB.85.085204

27.  Vidal, J.; Lany, S.; d'Avezac, M.; Zunger, A.; Zakutayev, A.; Francis, J.; Tate, J. (2012). Band-Structure, Optical Properties, and Defect Physics of the Photovoltaic Semiconductor SnS. Article No. 032104. Applied Physics Letters. Vol. 100(3), 16 January 2012; 4 pp.; NREL Report No. JA-5900-53664. http://dx.doi.org/10.1063/1.3675880

28.  Nagaraja, A. R.; Perry, N. H.; Mason, T. O.; Tang, Y.; Grayson, M.; Paudel, T. R.; Lany, S.; Zunger, A. (2012). Band or Polaron: The Hole Conduction Mechanism in the p-Type Spinel Rh 2ZnO4. Journal of the American Ceramic Society. Vol. 95(1), January 2012; pp. 269-274; NREL Report No. JA-5900-54346. http://dx.doi.org/10.1111/j.1551-2916.2011.04771.x

29.  Lim, L. Y.; Lany, S.; Chang, Y. J.; Rotenberg, E.; Zunger, A.; Toney, M. F. (2012). Angle-Resolved Photoemission and Quasiparticle Calculation of ZnO: The Need for d Band Shift in Oxide Semiconductors. Article No. 235113. Physical Review. B, Condensed Matter and Materials Physics. Vol. 86(23), 15 December 2012; 6 pp.; NREL Report No. JA-5900-56607. http://dx.doi.org/10.1103/PhysRevB.86.235113

30.  Lany, S. (2011). Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations. Physica Status Solidi B: Basic Solid State Physics. Vol. 248(5), May 2011; pp. 1052-1060; NREL Report No. JA-5900-49226. http://dx.doi.org/10.1002/pssb.201046274

31.  Lany, S.; Zunger, A. (2011). Comment on 'Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2, and ZnO'. Article No. 069601. Physical Review Letters. Vol. 106(6), 11 February 2011; 1 p.; NREL Report No. JA-2A0-49205. http://dx.doi.org/10.1103/PhysRevLett.106.069601

32.  Yu, L.; Lany, S.; Kykyneshi, R.; Jieratum, V.; Ravichandran, R.; Pelatt, B.; Altschul, E.; Platt, H. A. S.; Wager, J. F.; Keszler, D. A.; Zunger, A. (2011). Iron Chalcogenide Photovoltaic Absorbers. Advanced Energy Materials. Vol. 1(5), October 2011; pp. 748-753; NREL Report No. JA-5900-52338. http://dx.doi.org/10.1002/aenm.201100351

33.  Perkins, J. D.; Paudel, T. R.; Zakutayev, A.; Ndione, P. F.; Parilla, P. A.; Young, D. L.; Lany, S.; Ginley, D. S.; Zunger, A.; Perry, N. H.; Tang, Y.; Grayson, M.; Mason, T. O.; Bettinger, J. S.; Shi, Y.; Toney, M. F. (2011). Inverse Design Approach to Hole Doping in Ternary Oxides: Enhancing p-Type Conductivity in Cobalt Oxide Spinels. Article No. 205207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(20), 15 November 2011; 8 pp.; NREL Report No. JA-5200-53711. http://dx.doi.org/205207/1-205207/8

34.  Paudel, T. R.; Zakutayev, A.; Lany, S.; d'Avezac, M.; Zunger, A. (2011). Doping Rules and Doping Prototypes in A2BO4 Spinel Oxides. Advanced Functional Materials. Vol. 21(23), 6 December 2011; pp. 4493-4501; NREL Report No. JA-5200-53568. http://dx.doi.org/10.1002/adfm.201101469

35.  Paudel, T. R.; Lany, S.; d'Avezac, M.; Zunger, A.; Perry, N. H.; Nagaraja, A. R.; Mason, T. O.; Bettinger, J. S.; Shi, Y. Z.; Toney, M. F. (2011). Asymmetric Cation Nonstoichiometry in Spinels: Site Occupancy in Co2ZnO4 and Rh2ZnO4. Article No. 064109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(6), 1 August 2011; 11 pp.; NREL Report No. JA-5900-52078. http://dx.doi.org/10.1103/PhysRevB.84.064109

36.  Trimarchi, G.; Peng, H.; Im, J.; Freeman, A. J.; Cloet, V.; Raw, A.; Poeppelmeier, K. R.; Biswas, K.; Lany, S.; Zunger, A. (2011). Using Design Principles to Systematically Plan the Synthesis of Hole-Conducting Transparent Oxides: Cu3VO4 and Ag3VO4 as a Case Study. Article No. 165116. Physical Review. B, Condensed Matter and Materials Physics. Vol. 84(16), 15 October 2011; 14 pp.; NREL Report No. JA-5900-52547. http://dx.doi.org/10.1103/PhysRevB.84.165116

37.  Lany, S. (2011). Chapter 11: Predicting Polaronic Defect States by Means of Generalized Koopmans Density Functional Calculations. Advanced Calculations for Defects in Materials: Electronic Structure Methods. Weinheim, Germany: Wiley-VCH Verlag & Co. pp. 183-199; NREL Report No. CH-5900-49835. http://dx.doi.org/10.1002/9783527638529.ch11

38.  Lany, S.; Zunger, A. (2010). Many-Body GW Calculation of the Oxygen Vacancy in Zn0. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(11), March 15, 2010; 4 pp.; NREL Report No. JA-2A0-47817. http://dx.doi.org/10.1103/PhysRevB.81.113201

39.  Zunger, A.; Lany, S.; Raebiger, H. (2010). Quest for Dilute Ferromagnetism in Semiconductors: Guides and Misguides by Theory. Physics: Spotlighting Exceptional Research. Vol. 3(53), 28 June 2010; 9 pp.; NREL Report No. JA-2A0-48278. http://dx.doi.org/10.1103/Physics.3.53

40.  Lany, S.; Zunger, A. (2010). Generalized Koopmans Density Functional Calculations Reveal the Deep Acceptor State of NO in ZnO. Article No. 205209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(20), 2010; 5 pp.; NREL Report No. JA-2A0-48277. http://dx.doi.org/10.1103/PhysRevB.81.205209

41.  Clark, S. J.; Robertson, J.; Lany, S.; Zunger, A. (2010). Intrinsic Defects in Zn0 Calculated by Screened Exchange and Hybrid Density Functionals. Article No. 115311. Physical Review. B, Condensed Matter and Materials Physics. Vol. 81(11), 2010; 5 pp.; NREL Report No. JA-2A0-47816. http://dx.doi.org/10.1103/PhysRevB.81.115311

42.  Lany, S.; Zunger, A. (2010). Dual Nature of Acceptors in GaN and ZnO: The Curious Case of the Shallow MgGa Deep State. Article No. 142114. Applied Physics Letters. Vol. 96(14), 2010; 3 pp.; NREL Report No. JA-2A0-47905. http://dx.doi.org/ 10.1063/1.3383236

43.  Osorio-Guille, N. J.; Lany, S.; Zunger, A. (2010). Nonstoichiometry and Hole Doping in NiO. Caldas, M. J., Studart, N., eds. Physics of Semiconductors: 29th International Conference on the Physics of Semiconductors (ICPS-29), 27 July-1 August 2008, Rio de Janeiro, Brazil. AIP Conference Proceedings, Vol. 1199. Melville, NY: American Institute of Physics (AIP) pp. 128-129; NREL Report No. CP-590-49097. http://dx.doi.org/10.1063/1.3295330

44.  Biswas, K.; Lany, S.; Zunger, A. (2010). Electronic Consequences of Multivalent Elements in Inorganic Solar Absorbers: Multivalency of Sn in Cu2ZnSnS4. Article No. 201902. Applied Physics Letters. Vol. 96(20), 17 May 2010; 3 pp.; NREL Report No. JA-590-48194. http://dx.doi.org/10.1063/1.3427433

45.  Siebentritt, S.; Igalson, M.; Perssons, C.; Lany S. (2010). Electronic Structure of Chalcopyrites - Bands, Point Defects and Grain Boundaries. Progress in Photovoltaics: Research and Applications. Vol. 18(6), 2010; pp. 390-410; NREL Report No. JA-590-47197. http://dx.doi.org/10.1002/pip.936

46.  Chan, J. A.; Lany, S.; Zunger, A. (2009). Electronic Correlation in Anion p Orbitals Impedes Ferromagnetism due to Cation Vacancies in Zn Chalcogenides. Article No. 061404. Physical Review Letters. Vol. 103(1), 3 July 2009; 4 pp.; NREL Report No. JA-590-46130. http://dx.doi.org/10.1103/PhysRevLett.103.016404

47.  Lany, S.; Zunger, A. (2009). Polaronic Hole Localization and Multiple Hole Binding of Acceptors in Oxide Wide-Gap Semiconductors. Physical Review. B, Condensed Matter and Materials Physics. Article No. 085202. Vol. 80(8), 2009; 5 pp.; NREL Report No. JA-2A0-46299. http://dx.doi.org/10.1103/PhysRevB.80.085202

48.  Biswas, K.; Lany, S. (2009). Energetics of Quaternary III-V Alloys Described by Incorporation and Clustering of Impurities. Article No. 115206. Physical Review. B, Condensed Matter and Materials Physics. Vol. 80(11), 2009; 6 pp.; NREL Report No. JA-590-46416. http://dx.doi.org/10.1103/PhysRevB.80.115206

49.  Lany, S.; Zunger, A. (2009). Accurate Prediction of Defect Properties in Density Functional Supercell Calculations. Modelling and Simulation in Materials Science and Engineering. Vol. 17(8), December 2009; 14 pp.; NREL Report No. JA-2A0-46943. http://dx.doi.org/10.1088/0965-0393/17/8/084002

50.  Raebiger, H.; Lany, S,; Zunger, A. (2009). Electronic Structure, Donor and Acceptor Transitions, and Magnetism of 3d Impurities in In2O3 and ZnO. Article No. 165202. Physical Review. B, Condensed Matter and Materials Physics. Vol. 79(16), 2009; 7 pp.; NREL Report No. JA-590-45397. http://dx.doi.org/10.1103/PhysRevB.79.165202


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51.  Lany, S.; Zunger, A. (2008). Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors (Presentation). 13 pp.; NREL Report No. PR-590-43272.


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52.  Lany, S.; Zunger, A. (2008). Limitation of the Open-Circuit Voltage Due to Metastable Intrinsic Defects in Cu(In,Ga)Se2 and Strategies to Avoid These Defects: Preprint. 6 pp.; NREL Report No. CP-590-43275.

53.  Chan, J. A.; Liu, J. Z.; Raebiger, H.; Lany, S.; Zunger, A. (2008). Relative Stability, Electronic Structure and Magnetism of MnN and (Ga,Mn)N Alloys. Article No. 184109. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(18), November 2008; 11 pp.; NREL Report No. JA-2A0-43981. http://dx.doi.org/10.1103/PhysRevB.78.184109

54.  Lany, S.; Raebiger, H.; Zunger, A. (2008). Magnetic Interactions of Cr-Cr and Co-Co Impurity Pairs in ZnO within a Band-Gap Corrected Density-Functional Approach. Article No. 241201. Physical Review. B, Condensed Matter and Materials Physics. Vol. 77(24), 2008; 4 pp.; NREL Report No. JA-2A0-42993. http://dx.doi.org/10.1103/PhysRevB.77.241201

55.  Lany, S.; Zunger, A. (2008). Assessment of Correction Methods for the Band-Gap Problem and for Finite-Size Effects in Supercell Defect Calculations: Case Studies for ZnO and GaAs. Article No. 235104. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(23), 2008; 25 pp.; NREL Report No. JA-2A0-43144. ; http://dx.doi.org/10.1103/PhysRevB.78.235104

56.  Francheschetti, A.; Lany, S.; Bester, G. (2008). Quantum-Dot Intermediate-Band Solar Cells with Inverted Band Alignment. Physica E: Low-Dimensional Systems and Nanostructures. Vol. 41(1), 2008; 15-17; NREL Report No. JA-590-43542. http://dx.doi.org/10.1016/j.physe.2008.05.023

57.  Lany, S. (2008). Semiconductor Thermochemistry in Density Functional Calculations. Article No. 245207. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(24), 2008; 8 pp.; NREL Report No. JA-590-43350. http://dx.doi.org/10.1103/PhysRevB.78.245207

58.  Raebiger, H.; Lany, S.; Zunger, A. (2008). Control of Ferromagnetism via Electron Doping in In2O3:Cr. Article No. 027203. Physical Review Letters. Vol. 101(2), 11 July 2008; 4 pp.; NREL Report No. JA-2A0-43070. http://dx.doi.org/10.1103/PhysRevLett.101.027203

59.  Biswas, K.; Franceschetti, A.; Lany, S. (2008). Generalized Valence-Force-Field Model of (Ga,In)(N,P) Ternary Alloys. Article No. 085212. Physical Review. B, Condensed Matter and Materials Physics. Vol. 78(8), 2008; 10 pp.; NREL Report No. JA-590-43783. http://dx.doi.org/10.1103/PhysRevB.78.085212

60.  Osorio-Guillen, J.; Lany, S.; Zunger, A. (2008). Atomic Control of Conductivity Versus Ferromagnestism in Wide-Gap Oxides via Selective Doping: V, Nb, Ta in Anatase TiO2. Article No. 036601. Physical Review Letters. Vol. 100(3), 2008; 4 pp.; NREL Report No. JA-590-41379. http://dx.doi.org/10.1103/PhysRevLett.100.036601

61.  Lany, S.; Zunger, A. (2008). Intrinsic DX Centers in Ternary Chalcopyrite Semiconductors. Article No. 016401. Physical Review Letters. Vol. 100(1), 2008; 4 pp.; NREL Report No. JA-590-42055. http://dx.doi.org/10.1103/PhysRevLett.100.016401

62.  Raebiger, H.; Lany, S.; Zunger, A. (2008). Charge Self-Regulation Upon Changing the Oxidation State of Transition Metals in Insulators. Nature. Vol. 453(5), June 2008; pp. 763-766; NREL Report No. JA-590-43072. http://dx.doi.org/10.1038/nature07009

63.  Raebiger, H.; Lany, S.; Zunger, A. (2007). Impurity Clustering and Ferromagnetic Interactions that are not Carrier-Induced in Dilute Magnetic Semiconductors: The Case of Cu2O:Co. Article No. 167203. Physical Review Letters. Vol. 99(16), 19 October 2007; 4 pp.; NREL Report No. JA-590-42139. http://dx.doi.org/10.1103/PhysRevLett.99.167203

64.  Lany, S.; Osorio-Guillen, J.; Zunger, A. (2007). Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO. Article No. 241203R. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(24), 2007; 4 pp.; NREL Report No. JA-590-41376. http://dx.doi.org/10.1103/PhysRevB.75.241203

65.  Raebiger, H.; Lany, S.; Zunger, A. (2007). Origins of the p-Type Nature and Cation Deficiency in Cu2O and Related Materials. Article No. 045209. Physical Review. B, Condensed Matter and Materials Physics. Vol. 76(4), 2007; 5 pp.; NREL Report No. JA-590-41377. http://dx.doi.org/10.1103/PhysRevB.76.045209

66.  Osorio-Guillen, J.; Lany, S.; Barabash, S. V.; Zunger, A. (2007). NonStoichiometry as a Source of Magnetism in Otherwise Nonmagnetic Oxides: Magnetically Interacting Cation Vacancies and Their Percolation. Article No. 184421. Physical Review. B, Condensed Matter and Materials Physics. Vol. 75(18), 2007; 9 pp.; NREL Report No. JA-590-41378. http://dx.doi.org/10.1103/PhysRevB.75.184421

67.  Lany, S.; Zunger, A. (2007). Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides. Article No. 045501. Physical Review Letters. Vol. 98(4), 26 January 2007; 4 pp.; NREL Report No. JA-590-40913. http://dx.doi.org/10.1103/PhysRevLett.98.045501

68.  Lany, S.; Zunger, A. (2006). Light- and Bias-Induced Metastabilities in Cu(In,Ga)Se2 Based Solar Cells Caused by the (VSe-VCu) Vacancy Complex. Article No. 113725. Journal of Applied Physics. Vol. 100(11), 20060000; 15 pp.; NREL Report No. JA-590-39752. http://dx.doi.org/10.1063/1.2388256

69.  Osorio-Guillen, J.; Lany. S.; Barabash, S. V.; Zunger, A. (2006). Magnetism without Magnetic Ions: Percolation, Exchange and Formation Energies of Magnetism-Promoting Intrinsic Defects in CaO. Article No. 107203. Physical Review Letters. Vol. 96(10), 2006; 4 pp.; NREL Report No. JA-590-39260. http://dx.doi.org/10.1103/PhysRevLett.96.107203

70.  Persson, C.; Zhao, Y.-J.; Lany, S.; Zunger, A. (2005). n-Type Doping of CuInSe2 and CuGaSe2. Article No. 035211. Physical Review. B, Condensed Matter and Materials Physics. Vol. 72(3), 2005; 14 pp.; NREL Report No. JA-590-38119. http://dx.doi.org/10.1103/PhysRevB.72.035211

71.  Lany, S.; Zunger, A. (2005). Light-Induced Metastability in Cu(In,Ga)Se2 Caused by VSe-VCu Complexes. arXiv:cond-mat/0503411. Los Alamos National Laboratory Preprint Archive, Condensed Matter. , March 2005; 8 pp.; NREL Report No. JA-590-38412.

72.  Lany, S.; Zunger, A. (2005). Anion Vacancies as a Source of Persistent Photoconductivity in II-VI and Chalcopyrite Semiconductors. Article No. 035215. Physical Review. B, Condensed Matter and Materials Physics. Vol. 72(3), 2005; 13 pp.; NREL Report No. JA-590-38115. http://dx.doi.org/10.1103/PhysRevB.72.035215

73.  Lany, S.; Zhao, Y.; Persson, C.; Zunger, A. (2005). n-Type Doping Principles for Doping CuInSe2 and CuGaSe2 with CI, Br, I, Mg, Zn, and Cd. Conference Record of the Thirty-First IEEE Photovoltaic Specialists Conference-2005, 3-7 January 2005, Lake Buena Vista, Florida. Piscataway, NJ: Institute of Electrical and Electronics Engineers, Inc. (IEEE) pp. 343-346; NREL Report No. CP-520-38874.

74.  Lany, S.; Zunger, A. (2005). Anion Vacancies as a Source of Persistent Photoconductivity in II-VI and Chalcopyrite Semiconductors. arXiv:cond-mat/0503018. Los Alamos National Laboratory Preprint Archive, Condensed Matter. , March 2005; 24 pp.; NREL Report No. JA-590-38411.

75.  Lany, S.; Zhao, Y. J.; Persson, C.; Zunger, A. (2005). Halogen n-type Doping of Chalcopyrite Semiconductors. Article No. 042109. Applied Physics Letters. Vol. 86(4), 2005; 4 pp.; NREL Report No. JA-590-37859. http://dx.doi.org/10.1063/1.1854218

76.  Lany, S.; Zunger, A. (2004). Metal-Dimer Atomic Reconstruction Leading to Deep Donor States of the Anion Vacancy in II-VI and Chalcopyrite Semiconductors. Article No. 156404. Physical Review Letters. Vol. 93(15), 8 October 2004; 4 pp.; NREL Report No. JA-590-37445. http://dx.doi.org/10.1103/PhysRevLett.93.156404

77.  Zhao, Y. J.; Persson, C.; Lany, S.; Zunger, A. (2004). Why Can CuInSe2 Be Readily Equilibrium-Doped n-type but the Wider-Gap CuGaSe2 Cannot?. Applied Physics Letters. Vol. 85(24), 13 December 2004; pp. 5860-5862; NREL Report No. JA-590-37863. http://dx.doi.org/10.1063/1.1830074



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