John Gillespie Jr.

Anderson Janotti

Assistant Professor

Email: janotti@udel.edu
Phone : (302) 831-4781
212 DuPont Hall

Biosketch

Janotti Lab uses computational methods to design and investigate novel materials for a wide range of applications, including electronics, optoelectronics, energy conversion, efficiency, and storage. Most of our work centers on electronic structure, first-principles methods based on Density Functional Theory. The overarching goal is to advance our understanding of how materials behave at the microscopic level, and how this is translated into macroscopic properties that can be probed experimentally and optimized for the desired applications. Special emphasis is given to the combined effort of computer simulations and experiments in exploring novel materials and uncovering new physical phenomena. More specifically we are interested in defects and doping of oxide and nitride semiconductors, complex oxides and their heterostructures, half-heusler compounds, novel materials for photovoltaics, and two- dimensional (2D) layered materials.

Awards

  • 2012 – UCSB – Solid State Lighting and Energy Center, Outstanding Researcher Achievement
  • 2011 – ITN-RAINBOW – Outstanding Speaker at E-MRS Spring Meeting
  • 1995-1999 – CNPq PhD student scholarship

Research Interests

Research Interests
  • Computational methods in materials science
  • Electronic structure and density functional theory
  • High throughput techniques in materials simulations
  • Renewable energy materials
  • Transport and spectroscopic phenomena in solids
  • Overcoming doping bottlenecks in wide-band-gap oxide and nitride semiconductors
  • Impact of defects and impurities in solids
  • Complex oxides and their heterostructures
  • Metal/semiconductor nanostructures
  • Resistive switching materials
  • Two dimensional layered materials for electronics
  • High-k dielectrics for novel MOS devices

Representative Publications

2016

J. B. Varley, A. Janotti,and C. G. Van de Walle. “Defects in AlN as candidates for solid-state qubits”. Physical Review B Rapid Communication 93, 161201(R) (2016).

L. Bjaalie, A. Janotti, K. Krishnaswamy, and C. G. Van de Walle. “Point defects, impurities, and small hole polarons in GdTiO3”. Physical Review B 93, 115316 (2016).

K. Krishnaswamy, L. Bjaalie, B. Himmetoglu, A. Janotti, L. Gordon, and C. G. Van de Walle. “BaSnO3 as a channel material in perovskite oxide heterostructures”. Applied Physics Letters 108, 083501 (2016).

J. L. Lyons, K. Krishnaswamy, L. Gordon, A. Janotti, and C. G. Van de Walle. “Identification of Microscopic Hole-Trapping Mechanisms in Nitride Semiconductors”. IEEE Electron Device Letters 37, 154 (2016)

N. Umezawa and A. Janotti. “Controlling the Electronic Structures of Perovskite Oxynitrides and their Solid Solutions for Photocatalysis”. ChemSusChem 9, 1-6 (2016).

A. J. Hauser, E. Mikheev, A. Kajdos, and A. Janotti. “Small polaron-related recombination in BaxSr1-xTiO3 thin films by cathodoluminescence spectroscopy”. Applied Physics Letters 108, 2901 (2016).

B. Himmetoglu and A. Janotti, “Transport properties of KTaO3 from first-principles,” Journal of Physics.: Condensensed Matter 28, 065502 (2016).

2015

P. M. McBride, A. Janotti, C. E. Dreyer, B. Himmetoglu, and C. G. Van de Walle, “Effects of biaxial stress and layer thickness on octahedral tilts in LaNiO3,” Applied Physics Letters 107, 261901 (2015).

E. Mikheev, A. J. Hauser, B. Himmetoglu, N. E. Moreno, A. Janotti, C. G. Van de Walle, S. Stemmer “Tuning bad metal and non-Fermi liquid behavior in a Mott material: Rare-earth nickelate thin films”, Science Advances 1, 1500797 (2015).

M Swift, A. Janotti, and C. G. Van de Walle, “Small polarons and point defects in barium cerate,” Physical Review B 92, 214114 (2015).

S. Nemšák, G. Conti, G. K. Palsson, C. Conlon, S. Cho, J. E. Rault, J. Avila, M.-C. Asensio,
C. A. Jackson, P. Moetakef, A. Janotti, L. Bjaalie, B. Himmetoglu, C. G. Van de Walle, L. Balents, C. M. Schneider, S. Stemmer, and C. S. Fadley, “Observation by resonant angle-resolved photoemission of a critical thickness for 2-dimensional electron gas formation in SrTiO3 embedded in GdTiO3,” Applied Physics Letters 107, 231602 (2015).

H. Peelaers, K. Krishnaswamy, L. Gordon, D. Steiauf, A. Sarwe, A. Janotti, and C. G. Van de Walle, “Impact of electric-field dependent dielectric constants on two-dimensional electron gases in complex oxides”, Applied Physics Letters 107, 183505 (2015).

H. Peelaers, D. Steiauf, J. B. Varley, A. Janotti, and C. G. Van de Walle, “(InxGa1-x)2O3 alloys for transparent electronics,” Physical Review B 92, 085206 (2015).

K. Krishnaswamy, C. E. Dreyer, A. Janotti, and C. G. Van de Walle, “First-principles study of surface charging in LaAlO3/SrTiO3 heterostructures,” Physical Review B 92, 085420 (2015).

L. Weston, A. Janotti, X. Y. Cui, B. Himmetoglu, C. Stampfl, and C. G. Van de Walle, “Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys,” Physical Review B 92, 085201 (2015).

L. Bjaalie, A. Verma, B. Himmetoglu, A. Janotti, S. Raghavan, V. Protasenko, E. H. Steenbergen, D. Jena, S. Stemmer, and C. G. Van de Walle, “Determination of the Mott-Hubbard gap in GdTiO3,” Phys. Rev. B 92, 085111 (2015).

L. Gordon, A. Janotti, and C. G. Van de Walle, “Defects as qubits in 3C− and 4H−SiC,” Phys. Rev. B 92, 045208 (2015).

K. Khrishnaswamy, C. E. Dreyer, A. Janotti, and C. G. Van de Walle. First-principles study of surface charging in LaAlO3/SrTiO3 heterostructures. Physical Review B 92, 085420 (2015).

L. Weston, A. Janotti, X. Y. Cui, B. Himmetoglu, C. Stampfl, and C. G. Van de Walle. Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys. Physical Review B 92, 085201 (2015).

L. Bjaalie, A. Verma, B. Himmetoglu, A. Janotti, S. Raghava, V. Protasenko, E. H. Steenbergen, D. Jena, S. Stemmer, and C. G. Van de Walle. Determination of the Mott-Hubbard gap in GdTiO3. Physical Review B 92, 085111 (2015).

L. Gordon, J. B. Varley, J. L. Lyons, A. Janotti, and C. G. Van de Walle. Sulfur doping of AlN and AlGaN for improved n-type conductivity. Physical Status Solidi – Rapid Research Letters 9, 462 (2015).

L. Gordon, A. Janotti, and C. G. Van de Walle. Defects as qubits in 3C- and 4H-SiC. Physical Review B 92, 045208 (2015).

L. Bjaalie, D. G. Ouellette, P. Moetakef, T. A. Cain, A. Janotti, B. Himmetoglu, S. J. Allen, S. Stemmer, and C. G. Van de Walle. Small hole polarons in rare-earth titanates. Applied Physics Letters 106, 212103 (2015).

C. E. Dreyer, A. Janotti, and C. G. Van de Walle. Brittle fracture toughnesses of GaN and AlN from first-principles surface-energy calculations. Applied Physics Letters 106, 212103 (2015).

J. L. Lyons, A. Alkauskas, A. Janotti, and C. G. Van de Walle. First-principles theory of acceptors in nitride semiconductors. Physical Status Solidi B 252, 900 (2015).

H. D. Tailor, J. L. Lyons, M. Choi, A. Janotti, and C. G. Van de Walle. Carbon-induced trapping levels in oxide dielectrics. Journal of Vacuum Science and Technology A 33, 01A120 (2015).

2014

K. Khrishnaswamy, C. E. Dreyer, A. Janotti, and C. G. Van de Walle. Structure and energetics of LaAlO3 (001) surfaces. Physical Review B 90, 235436 (2014).

L. Gordon, A. Janotti, and C. G. Van de Walle, Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits, Scientific Reports 4, 7590 (2014).

B. Himmetoglu, A. Janotti, H. Peelaers, A. Alkauskas, and C. G. Van de Walle. First-principles study of electron mobility in SrTiO3, Physical Review B 90, 241204 (2014).

K. Hoang, A. Janotti, and C. G. Van de Walle. The role of native defects in the transport of charge and mass and the decomposition of Li4BN3H10, Physical Chemistry Chemical Physics 16, 25314 (2014).

J. L. Lyons, D. Steiauf, A. Janotti, and C. G. Van de Walle. Carbon as a Shallow Donor in Transparent Conducting Oxides. Physical Review Applied 2, 064005 (2014).

J. E. Padilha, H. Peelaers, A. Janotti, and C. G. Van de Walle. Nature and evolution of the band-edge states in MoS2: From monolayer to bulk. Physical Review B 90, 205420 (2014).

L. Bjaalie, B. Himmetoglu, A. Janotti, and C. G. Van de Walle. Turning SrTiO3 into a Mott insulator. Physical Review B 90, 195117 (2014).

C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C. G. Van de Walle. First-principles calculations for point defects in solids. Reviews of Modern Physics 86, 235 (2014).

M. Setvin, C. Franchini, X. Hao, M. Schmid, A. Janotti, M. Kaltak, C. G. Van de Walle, G. Kresse, and U. Diebold. Direct View at Excess Electrons in TiO2 Rutile and Anatase, Physical Review Letters 113, 086402 (2014).

B. Himmetoglu, A. Janotti, L. Bjaalie, and C. G. Van de Walle. Interband and polaronic excitations in YTiO3 from first principles. Physical Review B 90, 161102(R) (2014).

A. Janotti, J. B. Varley, M. Choi, and C. G. Van de Walle. Vacancies and small polarons in SrTiO3, Physical Review B 90, 085202 (2014).

Q. Yan, A. Janotti, M. Scheffler, and C. G. Van de Walle. Origins of optical absorption and emission lines in AlN, Applied Physics Letters 105 , 111104 (2014).

Q. Yan, P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle. Effects of strain on the band structure of group-III nitride, Physical Review B 90, 125118 (2014).

D. Steiauf, J. L. Lyons, A. Janotti, and C. G. Van de Walle. First-principles study of vacancy-assisted impurity diffusion in ZnO, APL Mat. 2, 096101 (2014).

L. Weston, A. Janotti, X. Y. Cui, C. Stampfl, and C. G. Van de Walle. Hybrid functional calculations of point defects and hydrogen in SrZrO3, Physical Review B 89, 184109 (2014).

A. Janotti, L. Bjaalie, B. Himmetoglu, and C. G. Van de Walle. Band alignment at band-insulator/Mott-insulator interfaces, Physica Status Solidi RRL 8, 577 (2014).

L. Bjaalie, B. Himmetoglu, A. Janotti, and C. G. Van de Walle. Oxide interfaces for novel electronic applications, New Journal of Physics 16, 025005 (2014).

M. Choi, A. Janotti, and C. G. Van de Walle. Hydrogen Passivation of Impurities in Al2O3, ACS Applied Materials & Interfaces 6, 4149 (2014).

C. E. Dreyer, J. L. Lyons, A. Janotti, and C. G. Van de Walle. Band alignments and polarization properties of BN polymorphs, Applied Physics Express 7, 031001 (2014).

C. E. Dreyer, A. Janotti, and C. G. Van de Walle. Absolute surface energies of polar and nonpolar planes of GaN, Physical Review B Rapid Communication 89, 081305 (2014). (Editors’ suggestion)

L. Gordon, J. L. Lyons, A. Janotti, and C. G. Van de Walle. Hybrid functional calculations of DX centers in AlN and GaN. Phys. Rev. B 89, 085204 (2014).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Effects of carbon on the electrical and optical properties of InN. Physical Review B 89, 035204 (2014).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Effects of hole localization on limiting p-type conductivity in oxide and nitride semiconductors. Journal of Applied Physics 115, 01#5 2014 (2014).

2013

M. Choi, A. Janotti, and C. G. Van de Walle. Native defects in LaAlO3: A hybrid functional study. Physical Review B 88, 214117 (2013).

L. Gordon, J. R. Weber, J. B. Varley, A. Janotti. D. Awshalom, and C. G. Van de Walle. Quantum computing with defects. MRS Bulletin 38, 802 (2013).

C. G. Van de Walle, M. Choi, J. R. Weber, J. L. Lyons, and A. Janotti. Defects at Ge/oxide and III-V/oxide interfaces. Microelectronic Engineering 109, 211 (2013).

J. B. Varley, A. Schleife, A. Janotti, and C. G. Van de Walle. Ambipolar doping in SnO. Applied Physics Letters 103, 082118 (2013).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Impact of group-II acceptors on the electrical and optical properties of GaN. Jap. Journal of Applied Physics 52, 08JJ04 (2013).

G. Conti, A. M. Kaiser, A. X. Gray , S. Nemšák, G. K. Pálsson, C.S. Conlon, D. Eiteneer, A.
A. Greer, A. Perona, A. Rattanachata, A.Y. Saw, J. Son, P. Moetakef, L. Bjaalie, A. Janotti, C.
G. Van de Walle , A. Bostwick, W. Stolte, A. Gloskovskii, W. Drube, S. Ueda, K. Kobayashi ,
S. Stemmer, and C. S. Fadley. Band Offsets of SrTiO3/LaNiO3 and SrTiO3/GdTiO3 Complex
Oxide Thin Films and Heterostructures by Soft and Hard X-ray Photoelectron Spectroscopy.
Journal of Applied Physics 113, 143704 (2013).

M. Choi, J. L. Lyons, A. Janotti, and C. G. Van de Walle. Impact of carbon and nitrogen impurities in high-k dielectrics on metal-oxide-semiconductor devices. Applied Physics Letters 102, 142902 (2013).

C. E. Dreyer, A. Janotti, and C. G. Van de Walle. Effects of strain on the electron effective mass in GaN and AlN. Applied Physics Letters 102, 142105 (2013).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Impact of group-II acceptors on the electrical and optical properties of GaN. Physica Status Solidi. B 250, 787 (2013).

A. Janotti, C. Franchini, J. Varley, G. Kresse, and C. G. Van de Walle. Dual behavior of excess electrons in rutile TiO2. Physica Status Solidi – Rapid Ressearch Letters 7, 199 (2013).

60. J. Hwang, J. Son, J. Y. Zhang, A. Janotti, C. G. Van de Walle, and S. Stemmer. Structural origins of the properties of rare earth nickelate superlattices. Physical Review B 87, 060101 (2013).

M. Choi, A. Janotti, and C. G. Van de Walle. Native point defects and dangling bonds in alpha-Al2O3. Journal of Applied Physics 113, 044501 (2013).

A. Roy, A. Janotti, and C. G. Van de Walle. Effect of transition-metal additives on hydrogen desorption kinetics of MgH2. Applied Physics Letters 102, 033902 (2013).

J. R. Weber, A. Janotti, and C. G. Van de Walle. Dangling bonds and vacancies in germanium. Physical Review B 87, 035203 (2013).

A. Schleife, J. B. Varley, A. Janotti, and C. G. Van de Walle. Conductivity and transparency of TiO2 from first principles. Source of Hydrogen and Technology VIII 8822, 882205 (2013).

2012

A. Janotti, L. Bjaalie, L. Gordon, and C. G. Van de Walle. Controlling the density of the two-dimensional electron gas at the SrTiO3/LaAlO3 interface. Physical Review B Rapid Communication 86, 241108 (2012).

P. Burke, L. Ismer, H. Lu, E. Frantz, A. Janotti, C. G. Van de Walle, J. E. Bowers, and A. C. Gossard, Electrically active Er doping in InAs, In0.53Ga0.47As, and GaAs. Applied Physics Letters 101, 232103 (2012).

A. Mottura, A. Janotti, and T. M. Pollock. A first-principles study of the effect of Ta on the superlattice intrinsic stacking fault energy of L1(2)-Co-3(Al,W). Intermetallics 28, 138 (2012).

A. Janotti, B. Jalan, S. Stemmer, and C. G. Van de Walle. Effects of doping on the lattice parameter of SrTiO3. Applied Physics Letters 100, 262104 (2012).

L. Ismer, A. Janotti, and C. G. Van de Walle. Dehydrogenation of AlH3 via vacancy clustering mechanism. J. Phys. Chem. C 116, 12995 (2012).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Shallow versus deep nature of Mg acceptors in nitride semiconductors. Physical Review Letters 108, 156403 (2012).

Q. Yan, A. Janotti., M. Scheffler, and C. G. Van de Walle. Role of nitrogen vacancies in the luminescence of Mg-doped GaN, Applied Physics Letters 100, 142111 (2012).

P. Rinke, A. Schleife, E. Kioupakis, A. Janotti, C. Rödl, F. Bechstedt, M. Scheffler, and C. G. Van de Walle. First-principles optical spectra for F centers in MgO. Physical Review Letters 108, 126404 (2012).

J. B. Varley, A. Janotti, C. Franchini, and C. G. Van de Walle. Role of self-trapping in luminescence and p-type conductivity of wide-band-gap oxides. Physical Review B Rapid Communication 85, 081109 (2012).

K. Hoang, A. Janotti, and C. G. Van de Walle. Mechanisms for the decomposition and dehydrogenation of Li amide/imide. Physical Review B 85, 064115 (2012).

K. Hoang , A. Janotti and C. G. Van de Walle. Decomposition mechanism and the effects of metal additives on the kinetics of lithium alanate. Phys. Chem. Chem. Phys. 14, 2840 (2012).

2011

P. Moetakef, T. A. Cain, D. G. Ouellette, J. Y. Zhang, D. O. Klenov, A. Janotti, C. G. Van de Walle, S. Rajan, S. J. Allen, and S. Stemmer. Electrostatic carrier doping of GdTiO3/SrTiO3 interfaces, Applied Physics Letters 99, 232116 (2011).

A. Janotti, D. Steiauf, and C. G. Van de Walle. Strain effects on the electronic structure of SrTiO3: Toward high electron mobilities. Physical Review B Rapid Communication 84, 201304 (2011).

A. Janotti, J. L. Lyons, and C. G. Van de Walle. Hybrid functional calculations of native point defects in InN. Physica Status Solidi (a) 209, 65 (2012).

P. Reunchan, X. Zhou, S. Limpijumnong, A. Janotti, and C. G. Van de Walle. Vacancy defects in indium oxide: An ab initio study. Current Applied Physics 11, S296 (2011).

K. Hoang, A. Janotti, and C. G. Van de Walle. The Particle-Size Dependence of the Activation Energy for Decomposition of Lithium Amide. Angewandte Chemie International Edition 50, 10170 (2011).

J. B. Varley, H. Peelaers, A. Janotti, and C. G. Van de Walle. Hydrogenated cation vacancies in semiconducting oxides. Journal of Physics-Condensed Matter 23, 334212 (2011).

A. X. Gray, A. Janotti, J. Son, J. M. LeBeau, S. Ueda, Y. Yamashita, K. Kobayashi, A. M. Kaiser, R. Sutarto, H. Wadati, G. A. Sawatzky, C. G. Van de Walle, S. Stemmer, and C. S. Fadley. Insulating state of ultrathin epitaxial LaNiO3 thin films detected by hard x-ray photoemission. Physical Review B 84, 075104 (2011).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. The role of oxygen-related defects and hydrogen impurities in HfO2 and ZrO2. Microelectronic Engineering 88, 1452 (2011).

J. B. Varley, A. Janotti, and C. G. Van de Walle. Mechanism of Visible-Light Photocatalysis in Nitrogen-Doped TiO2. Advanced Materials 23, 2343 (2011).

A. Schleife, J. B. Varley, F. Fuchs, C. Roedl, F. Bechstedt, P. Rinke, A. Janotti, and C. G. Van de Walle. Tin dioxide from first principles: Quasiparticle electronic states and optical properties. Physical Review B 83, 035116 (2011). Erratum: [Phys. Rev. B 83, 035116 (2011)]

J. R. Weber, W. F. Koehl, J. B. Varley, A. Janotti, B. B. Buckley, C. G. Van de Walle, and D.
D. Awschalom. Defects in SiC for quantum computing. Journal of Applied Physics 109 102417 (2011).

C. G. Van de Walle and A. Janotti. Advances in electronic structure methods for defects and impurities in solids. Physica Status Solidi B-Basic Solid State Physics 248, 19 (2011).

A. Janotti and C. G. Van de Walle. LDA plus U and hybrid functional calculations for defects in ZnO, SnO2, and TiO2. Physica Status Solidi B-Basic Solid State Physics 248, 799 (2011).

J. R. Weber, A. Janotti, and C. G. Van de Walle. Native defects in Al2O3 and their impact on
III- V/Al2O3 metal-oxide-semiconductor-based devices. Journal of Applied Physics 109 033715 (2011).

L. Ismer, A. Janotti, C. G. Van de Walle. Stability and mobility of native point defects in AlH3. Journal of Alloys and Compounds 509, S658 (2011).

2010

A. Janotti, J. B. Varley, P. Rinke, N. Umezawa, G. Kresse, and C. G. Van de Walle. Hybrid functional studies of the oxygen vacancy in TiO2. Physical Review B 81, 085212 (2010).

S. Limpijumnong, L. Gordon, M. Miao, A. Janotti, and C. G. Van de Walle. Alternative sources of p-type conduction in acceptor-doped ZnO. Applied Physics Letters 97, 072112 (2010).

. J. L. Lyons, A. Janotti, and C. G. Van de Walle. Carbon impurities and the yellow luminescence in GaN. Applied Physics Letters 97, 152108 (2010).

M. S. Miao, P. G. Moses, J. R. Weber, A. Janotti, and C. G. Van de Walle. Effects of surface reconstructions on oxygen adsorption at AlN polar surfaces. EuroPhysics Letters 89, 56004 (2010).

W. M. Hlaing Oo, S. Tabatabaei, M. D. McCluskey, J. B. Varley, A. Janotti, and C. G. Van de Walle. Hydrogen donors in SnO2 studied by infrared spectroscopy and first-principles calculations. Physical Review B 82, 193201 (2010).

96. J. T-Thienprasert, S. Limpijumnong, A. Janotti, C. G. Van de Walle, L. Zhang, M. H. Du, and D. J. Singh. Vibrational signatures of OTe and OTe-VCd in CdTe: A first-principles study. Computational Materials Science 49, S242 (2010).

C. G. Van De Walle and A. Janotti. Hydrogen in Oxides and Nitrides: Unexpected Physics and Impact on Devices. Proceedings of the 11th Europhysical Conference on Defects in Insulating Materials (EURODIM 2010) (IOP Publishing), IOP Conf. Series: Mater. Sci. Eng. 15, 012001 (2010).

C. G. Van de Walle, J. L. Lyons, and A. Janotti. Controlling the conductivity of InN. Physica Status Solidi (a) – Applications and Materials Science 207, 1024 (2010).

J. B. Varley, A. Janotti, and C. G. Van de Walle. Group-V impurities in SnO2 from first-principles calculations. Physical Review B 81, 245216 (2010).

J. B. Varley, J. R. Weber, A. Janotti, and C. G. Van de Walle. Oxygen vacancies and donor impurities in beta-Ga2O3. Applied Physics Letters 97, 142106 (2010).

J. R. Weber, A. Janotti, and C. G. Van de Walle. Intrinsic and extrinsic causes of electron accumulation layers on InAs surfaces. Applied Physics Letters 97, 192106 (2010).

J. R. Weber, W. F. Koehl, J. B. Varley, A. Janotti, B. B. Buckley, C. G. Van de Walle, and D.
D. Awschalom. Quantum computing with defects. Proceedings of the National Academy of Sciences of the United States of America 107, 8513 (2010).

L. Ismer, A. Janotti, and C. G. Van de Walle. Point-defect-mediated dehydrogenation of AlH3. Applied Physics Letters 97, 201902 (2010).

2009

A. Janotti, E. Snow, and C. G. Van de Walle. A pathway to p-type wide-bandgap semiconductors. Applied Physics Letters 95, 172109 (2009).

A. Janotti and C. G. Van de Walle. Fundamentals of zinc oxide as a semiconductor. Reports on Progress in Physics 72, 126501 (2009).

S. Limpijumnong, P. Reunchan, A. Janotti, and C. G. Van de Walle. Hydrogen doping in indium oxide: An ab initio study. Physical Review B 80, 193202 (2009).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Role of Si and Ge as impurities in ZnO. Physical Review B 80, 205113 (2009).

J. L. Lyons, A. Janotti, and C. G. Van de Walle. Why nitrogen cannot lead to p-type conductivity in ZnO. Applied Physics Letters 95, 252105 (2009).

P. Mahadevan, F. Aryasetiawan, A. Janotti, and T. Sasaki. Evolution of the electronic structure of a ferromagnetic metal: Case of SrRuO3. Physical Review B 80, 035106 (2009).

M. S. Miao, A. Janotti, and C. G. Van de Walle. Reconstructions and origin of surface states on AlN polar and nonpolar surfaces. Physical Review B 80, 155319 (2009)

M. S. Park, A. Janotti, and C. G. Van de Walle. Formation and migration of charged native point defects in MgH 2: first-principles calculations. Physical Review B 80, 064102 (2009).

P. Rinke, A. Janotti, M. Scheffler, and C. G. Van de Walle. Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the GW Approach for the Silicon Self-Interstitial. Physical Review Letters 102, 026402 (2009).

C. G. Van de Walle, A. Peles, A. Janotti, and G. B. Wilson-Short. Atomic and electronic structure of hydrogen-related centers in hydrogen storage materials. Physica B – Condensed Matter 404, 793 (2009).

J. B. Varley, A. Janotti, A. K. Singh, and C. G. Van de Walle. Hydrogen interactions with acceptor impurities in SnO2: First-principles calculations. Physical Review B 79, 245206 (2009).

J. R. Weber, A. Janotti, and C. G. Van de Walle. Point defects in Al2O3 and their impact on gate stacks. Microelectronic Engineering 86, 1756 (2009).

G. B. Wilson-Short, A. Janotti, A. Peles, and C. G. Van de Walle. First-principles investigations of F and Cl impurities in NaAlH4. Journal of Alloys and Compounds 484, 347 (2009).

G. B. Wilson-Short, A. Janotti, K. Hoang, A. Peles, and C. G. Van de Walle. First-principles study of the formation and migration of native defects in NaAlH4. Physical Review B 80, 224102 (2009).

L. Ismer, M. S. Park, A. Janotti, and C. G. Van de Walle. Interactions between hydrogen impurities and vacancies in Mg and Al: A comparative analysis based on density functional theory. Physical Review B 80, 184110 (2009). (Errata vol 81, 139902 (2010)).

2008

A. Janotti, P. Reunchan, S. Limpijumnong, and C. G. Van de Walle. Mutual passivation of electrically active and isovalent impurities in dilute nitrides. Physical Review Letters 100, 045505 (2008).

A. Janotti and C. G. Van de Walle. Sources of unintentional conductivity in InN. Applied Physics Letters 92, 032104 (2008).

S. Limpijumnong, P. Reunchan, A. Janotti, and C. G. Van de Walle. Carbon-nitrogen molecules in GaAs and GaP. Physical Review B 77, 195209 (2008).

A. Peles, A. Janotti, and C. G. Van de Walle. Electrical activity of hydrogen impurities in GaSb: First-principles calculations. Physical Review B 78, 035204 (2008).

N. Umezawa, A. Janotti, P. Rinke, T. Chikyow, and C. G. Van de Walle. Optimizing optical absorption of TiO2 by alloying with TiS2. Applied Physics Letters 92, 041104 (2008).

C. G. Van de Walle, J. R. Weber, and A. Janotti. Role of hydrogen at germanium/dielectric interfaces. Thin Solid Films 517, 144 (2008).

A. K. Singh, A. Janotti, M. Scheffler, and C. G. Van de Walle. Sources of electrical conductivity in SnO2. Physical Review Letters 101, 055502 (2008).

2007

J. R. Weber, A. Janotti, P. Rinke, and C. G. Van de Walle. Dangling-bond defects and hydrogen passivation in germanium. Applied Physics Letters 91, 142101 (2007).

A. Janotti and C. G. Van de Walle. Native point defects in ZnO. Physical Review B 76, 165202 (2007).

A. Janotti and C. G. Van de Walle. Absolute deformation potentials and band alignment of wurtzite ZnO, MgO, and CdO. Physical Review B 75, 121201 (2007).

A. Janotti and C. G. Van de Walle. Hydrogen multicentre bonds. Nature Materials 6, 44 (2007).

D. Segev, A. Janotti, and C. G. Van de Walle. Self-consistent band-gap corrections in density functional theory using modified pseudopotentials. Physical Review B 75, 035201 (2007).

2006

A. Janotti and C. G. Van de Walle. New insights into the role of native point defects in ZnO. Journal of Crystal Growth 287, 58 (2006).

A. Janotti, D. Segev, and C. G. Van de Walle. Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band-gap semiconductors. Physical Review B 74, 045202 (2006).

L. Petit, T. C. Schulthess, A. Svane, Z. Szotek, W. M. Temmerman, and A. Janotti. Electronic structure of transition-metal impurities in p-type ZnO. Physical Review B 73, 045107 (2006).

L. Petit, T. C. Schulthess, A. Svane, W. M. Temmerman, Z. Szotek, and A. Janotti. Valency configuration of transition metal impurities in ZnO. Journal of Electronic Materials 35, 556 (2006).

2005

G. Brown, A. Janotti, M. Eisenbach, and G. M. Stocks. Intrinsic volume scaling of thermoinduced magnetization in antiferromagnetic nanoparticles. Physical Review B Rapid Communication 72, 140405 (2005).

J. Alvarez-Garcia, B. Barcones, A. Perez-Rodriguez, A. Romano-Rodriguez, J. R. Morante,
A. Janotti, S. H. Wei, and R. Scheer. Vibrational and crystalline properties of polymorphic CuInC2 (C=Se,S) chalcogenides. Physical Review B 71, 054303 (2005).

A. Janotti and C. G. Van de Walle. Oxygen vacancies in ZnO. Applied Physics Letters 87, 122102 (2005).

M. Krcmar, C. L. Fu, A. Janotti, and R. C. Reed. Diffusion rates of 3d transition metal solutes in nickel by first-principles calculations. Acta Materialia 53, 2369 (2005).

2004

A. Janotti, M. Krcmar, C. L. Fu, and R. C. Reed. Solute diffusion in metals: Larger atoms can move faster. Physical Review Letters 92, 085901 (2004).

A. Janotti, S. B. Zhang, S. H. Wei, and C. G. Van de Walle. Effects of N on the electronic structures of H defects in III-V semiconductors. Optical Materials 25, 261 (2004).

2003

A. Janotti and S. H. Wei. Epitaxially stabilized AgGaSe2 for high-efficiency spin-polarized electron source. Journal of Physics and Chemistry of Solids 64, 1881 (2003).

A. Janotti, S. H. Wei, and L. Bellaiche. Electronic and magnetic properties of MnN versus MnAs. Applied Physics Letters 82, 766 (2003).

A. Janotti, S. H. Wei, and S. B. Zhang. Donor-donor binding in semiconductors: Engineering shallow donor levels for ZnTe. Applied Physics Letters 83, 3522 (2003).

G. Brown, B. Kraczek, A. Janotti, T. C. Schulthess, G. M. Stocks, and D. D. Johnson. Competition between ferromagnetism and antiferromagnetism in FePt. Physical Review B 68, 052405 (2003).

A. Janotti, S. H. Wei, S. B. Zhang, S. Kurtz, and C. G. Van de Walle. Interactions between nitrogen, hydrogen, and gallium vacancies in GaAs1-xNx alloys. Physical Review B Rapid Communication 67, 161201 (2003).

2002

A. Janotti, S.-H. Wei, and S. B. Zhang. Theoretical study of the effects of isovalent coalloying of Bi and N in GaAs. Physical Review B 65, 115203 (2002).

A. Janotti and S.-H. Wei. Computational design of a material for high-efficiency spin-polarized electron source. Applied Physics Letters 81, 3957 (2002).

A. Janotti, S. B. Zhang, S.-H. Wei, and C. G. Van de Walle. Effects of hydrogen on the electronic properties of dilute GaAsN alloys. Physical Review Letters 89, 086403 (2002).

A. Janotti, S. B. Zhang, and S. H. Wei. Hydrogen vibration modes in GaP:N — The pivotal role of nitrogen in stabilizing the H2* complex. Physical Review Letters 88, 125506 (2002).

J. Alvarez-Garcia, A. Perez-Rodriguez, B. Barcones, A. Romano-Rodriguez, J. R. Morante,
A. Janotti, S. H. Wei, and R. Scheer. Polymorphism in CuInS2 epilayers: Origin of additional Raman modes. Applied Physics Letters 80, 562 (2002).

2001

A. Janotti, S. H. Wei, and D. J. Singh. First-principles study of the stability of BN and C. Physical Review B 64, 174107 (2001).

A. J. R. da Silva, G. M. Dalpian, A. Janotti, and A. Fazzio. Two-atom structures of Ge on Si(100): dimers versus adatom pairs. Physical Review Letters 87, 036104 (2001).

A. Janotti, S. H. Wei, S. B. Zhang, and S. Kurtz. Structural and electronic properties of ZnGeAs2. Physical Review B 63, 195210 (2001).

2000

A. J. R. da Silva, A. Janotti, A. Fazzio, R. J. Baierle, and R. Mota. Self-interstitial defect in germanium. Physical Review B 62, 9903 (2000).

A. Fazzio, A. Janotti, A. J. R. da Silva, and R. Mota. Microscopic picture of the single vacancy in germanium. Physical Review B Rapid Communication 61, R2401 (2000).

1999

A. Janotti, R. Baierle, A. J. R. da Silva, R. Mota, and A. Fazzio. Electronic and structural properties of vacancy and self-interstitial defects in germanium. Physica B – Condensed Matter 273-4, 575 (1999).

A. Janotti, A. Fazzio, R. Mota, and P. Piquini. Concerted-exchange mechanism for antistructure pair defects in GaAs. Solid State Communications 110, 457 (1999).

G. M. Dalpian, A. Janotti, A. Fazzio, and A. J. R. da Silva. Initial stages of Ge growth on Si(100): ad-atoms, ad-dimers, and ad-trimers. Physica B – Condensed Matter 273-4, 589 (1999).

1998

A. Fazzio, A. Janotti, R. Mota, and P. Piquini. Theoretical study of defect complexes related with antisites in GaAs. Radiation Effects and Defects in Solids 146, 65 (1998).

1997

A. Janotti, A. Fazzio, P. Piquini, and R. Mota. Defect complexes in GaAs: First-principles calculations. Physical Review B 56, 13073 (1997).

A. Janotti, A. Fazzio, P. Piquini, and R. Mota. Electronic and structural properties of complex defects in GaAs. Brazilian Journal of Physics 27A, 110 (1997).