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Items: 1 to 50 of 82

1.

Dangling Bonds in Hexagonal Boron Nitride as Single-Photon Emitters.

Turiansky ME, Alkauskas A, Bassett LC, Van de Walle CG.

Phys Rev Lett. 2019 Sep 20;123(12):127401. doi: 10.1103/PhysRevLett.123.127401.

PMID:
31633955
2.

Three-Dimensional Spin Texture in Hybrid Perovskites and Its Impact on Optical Transitions.

Zhang X, Shen JX, Van de Walle CG.

J Phys Chem Lett. 2018 Jun 7;9(11):2903-2908. doi: 10.1021/acs.jpclett.8b01004. Epub 2018 May 18.

PMID:
29763326
3.

Linear Hyperfine Tuning of Donor Spins in Silicon Using Hydrostatic Strain.

Mansir J, Conti P, Zeng Z, Pla JJ, Bertet P, Swift MW, Van de Walle CG, Thewalt MLW, Sklenard B, Niquet YM, Morton JJL.

Phys Rev Lett. 2018 Apr 20;120(16):167701. doi: 10.1103/PhysRevLett.120.167701.

PMID:
29756909
4.

Posner molecules: from atomic structure to nuclear spins.

Swift MW, Van de Walle CG, Fisher MPA.

Phys Chem Chem Phys. 2018 May 9;20(18):12373-12380. doi: 10.1039/c7cp07720c.

PMID:
29379925
5.

Interfacial Cation-Defect Charge Dipoles in Stacked TiO2/Al2O3 Gate Dielectrics.

Zhang L, Janotti A, Meng AC, Tang K, Van de Walle CG, McIntyre PC.

ACS Appl Mater Interfaces. 2018 Feb 14;10(6):5140-5146. doi: 10.1021/acsami.7b19619. Epub 2018 Jan 30.

PMID:
29369616
6.

Phase transformations upon doping in WO3.

Wang W, Janotti A, Van de Walle CG.

J Chem Phys. 2017 Jun 7;146(21):214504. doi: 10.1063/1.4984581.

7.

Fundamental limits on the electron mobility of β-Ga2O3.

Kang Y, Krishnaswamy K, Peelaers H, Van de Walle CG.

J Phys Condens Matter. 2017 Jun 14;29(23):234001. doi: 10.1088/1361-648X/aa6f66. Epub 2017 Apr 26.

PMID:
28443602
8.

Acceptor doping in the proton conductor SrZrO3.

Weston L, Janotti A, Cui XY, Stampfl C, Van de Walle CG.

Phys Chem Chem Phys. 2017 May 10;19(18):11485-11491. doi: 10.1039/c7cp01471f.

PMID:
28425542
9.

Ab initio study of hydrogenic effective mass impurities in Si nanowires.

Peelaers H, Durgun E, Partoens B, Bilc DI, Ghosez P, Van de Walle CG, Peeters FM.

J Phys Condens Matter. 2017 Mar 8;29(9):095303. doi: 10.1088/1361-648X/aa5768. Epub 2017 Jan 6.

PMID:
28059776
10.

Surprising stability of neutral interstitial hydrogen in diamond and cubic BN.

Lyons JL, Van de Walle CG.

J Phys Condens Matter. 2016 Feb 17;28(6):06LT01. doi: 10.1088/0953-8984/28/6/06LT01. Epub 2016 Jan 21.

PMID:
26790459
11.

Tuning bad metal and non-Fermi liquid behavior in a Mott material: Rare-earth nickelate thin films.

Mikheev E, Hauser AJ, Himmetoglu B, Moreno NE, Janotti A, Van de Walle CG, Stemmer S.

Sci Adv. 2015 Nov 6;1(10):e1500797. doi: 10.1126/sciadv.1500797. eCollection 2015 Nov.

12.

Exciton-dominated Dielectric Function of Atomically Thin MoS2 Films.

Yu Y, Yu Y, Cai Y, Li W, Gurarslan A, Peelaers H, Aspnes DE, Van de Walle CG, Nguyen NV, Zhang YW, Cao L.

Sci Rep. 2015 Nov 24;5:16996. doi: 10.1038/srep16996.

13.

Hydrogen bonds in Al2O3 as dissipative two-level systems in superconducting qubits.

Gordon L, Abu-Farsakh H, Janotti A, Van de Walle CG.

Sci Rep. 2014 Dec 23;4:7590. doi: 10.1038/srep07590.

14.

The role of native defects in the transport of charge and mass and the decomposition of Li4BN3H10.

Hoang K, Janotti A, Van de Walle CG.

Phys Chem Chem Phys. 2014 Dec 14;16(46):25314-20. doi: 10.1039/c4cp03677h. Epub 2014 Oct 22.

PMID:
25335576
15.

Direct view at excess electrons in TiO2 rutile and anatase.

Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M, Van de Walle CG, Kresse G, Diebold U.

Phys Rev Lett. 2014 Aug 22;113(8):086402. Epub 2014 Aug 18.

PMID:
25192111
16.

First-principles study of van der Waals interactions in MoS2 and MoO3.

Peelaers H, Van de Walle CG.

J Phys Condens Matter. 2014 Jul 30;26(30):305502. doi: 10.1088/0953-8984/26/30/305502. Epub 2014 Jul 10.

PMID:
25007714
17.

Hydrogen passivation of impurities in Al(2)O(3).

Choi M, Janotti A, Van de Walle CG.

ACS Appl Mater Interfaces. 2014 Mar 26;6(6):4149-53. doi: 10.1021/am4057997. Epub 2014 Mar 10.

PMID:
24571802
18.

Optical polarization characteristics of semipolar (3031) and (3031) InGaN/GaN light-emitting diodes.

Zhao Y, Yan Q, Feezell D, Fujito K, Van de Walle CG, Speck JS, DenBaars SP, Nakamura S.

Opt Express. 2013 Jan 14;21 Suppl 1:A53-9. doi: 10.1364/OE.21.000A53.

PMID:
23389275
19.

First-principles calculations of luminescence spectrum line shapes for defects in semiconductors: the example of GaN and ZnO.

Alkauskas A, Lyons JL, Steiauf D, Van de Walle CG.

Phys Rev Lett. 2012 Dec 28;109(26):267401. Epub 2012 Dec 28.

PMID:
23368616
20.

Polarization-driven topological insulator transition in a GaN/InN/GaN quantum well.

Miao MS, Yan Q, Van de Walle CG, Lou WK, Li LL, Chang K.

Phys Rev Lett. 2012 Nov 2;109(18):186803. Epub 2012 Nov 2.

PMID:
23215311
21.

Phonon-assisted optical absorption in silicon from first principles.

Noffsinger J, Kioupakis E, Van de Walle CG, Louie SG, Cohen ML.

Phys Rev Lett. 2012 Apr 20;108(16):167402. Epub 2012 Apr 20.

PMID:
22680754
22.

Shallow versus deep nature of Mg acceptors in nitride semiconductors.

Lyons JL, Janotti A, Van de Walle CG.

Phys Rev Lett. 2012 Apr 13;108(15):156403. Epub 2012 Apr 13.

PMID:
22587269
23.

First-principles optical spectra for F centers in MgO.

Rinke P, Schleife A, Kioupakis E, Janotti A, Rödl C, Bechstedt F, Scheffler M, Van de Walle CG.

Phys Rev Lett. 2012 Mar 23;108(12):126404. Epub 2012 Mar 20.

PMID:
22540604
24.

Decomposition mechanism and the effects of metal additives on the kinetics of lithium alanate.

Hoang K, Janotti A, Van de Walle CG.

Phys Chem Chem Phys. 2012 Feb 28;14(8):2840-8. doi: 10.1039/c2cp23253g. Epub 2012 Jan 25.

PMID:
22274397
25.

Hydrogenated cation vacancies in semiconducting oxides.

Varley JB, Peelaers H, Janotti A, Van de Walle CG.

J Phys Condens Matter. 2011 Aug 24;23(33):334212. doi: 10.1088/0953-8984/23/33/334212. Epub 2011 Aug 3.

PMID:
21813965
26.

The particle-size dependence of the activation energy for decomposition of lithium amide.

Hoang K, Janotti A, Van de Walle CG.

Angew Chem Int Ed Engl. 2011 Oct 17;50(43):10170-3. doi: 10.1002/anie.201100810. Epub 2011 Jul 5. No abstract available.

PMID:
21732503
27.

Hybrid functional investigations of band gaps and band alignments for AlN, GaN, InN, and InGaN.

Moses PG, Miao M, Yan Q, Van de Walle CG.

J Chem Phys. 2011 Feb 28;134(8):084703. doi: 10.1063/1.3548872.

PMID:
21361552
28.

Mechanism of visible-light photocatalysis in nitrogen-doped TiO₂.

Varley JB, Janotti A, Van de Walle CG.

Adv Mater. 2011 May 24;23(20):2343-7. doi: 10.1002/adma.201003603. Epub 2011 Mar 1. No abstract available.

PMID:
21360772
29.

Quantum computing with defects.

Weber JR, Koehl WF, Varley JB, Janotti A, Buckley BB, Van de Walle CG, Awschalom DD.

Proc Natl Acad Sci U S A. 2010 May 11;107(19):8513-8. doi: 10.1073/pnas.1003052107. Epub 2010 Apr 19.

30.

Role of atomic multiplets in the electronic structure of rare-earth semiconductors and semimetals.

Pourovskii LV, Delaney KT, Van de Walle CG, Spaldin NA, Georges A.

Phys Rev Lett. 2009 Mar 6;102(9):096401. Epub 2009 Mar 2.

PMID:
19392538
31.

Defect formation energies without the band-gap problem: combining density-functional theory and the GW approach for the silicon self-interstitial.

Rinke P, Janotti A, Scheffler M, Van de Walle CG.

Phys Rev Lett. 2009 Jan 16;102(2):026402. Epub 2009 Jan 14.

PMID:
19257298
32.

Fully ab initio finite-size corrections for charged-defect supercell calculations.

Freysoldt C, Neugebauer J, Van de Walle CG.

Phys Rev Lett. 2009 Jan 9;102(1):016402. Epub 2009 Jan 5.

PMID:
19257218
33.

Sources of electrical conductivity in SnO2.

Singh AK, Janotti A, Scheffler M, Van de Walle CG.

Phys Rev Lett. 2008 Aug 1;101(5):055502. Epub 2008 Jul 31.

PMID:
18764405
34.

Mutual passivation of electrically active and isovalent impurities in dilute nitrides.

Janotti A, Reunchan P, Limpijumnong S, Van de Walle CG.

Phys Rev Lett. 2008 Feb 1;100(4):045505. Epub 2008 Jan 30.

PMID:
18352298
35.

Computational studies of conductivity in wide-band-gap semiconductors and oxides.

Van de Walle CG.

J Phys Condens Matter. 2008 Feb 13;20(6):064230. doi: 10.1088/0953-8984/20/6/064230. Epub 2008 Jan 24.

PMID:
21693891
36.

Hydrogen multicentre bonds.

Janotti A, Van de Walle CG.

Nat Mater. 2007 Jan;6(1):44-7. Epub 2006 Dec 3.

PMID:
17143265
37.

Universal alignment of hydrogen levels in semiconductors, insulators and solutions.

Van de Walle CG, Neugebauer J.

Nature. 2003 Jun 5;423(6940):626-8.

PMID:
12789334
38.

Effects of hydrogen on the electronic properties of dilute GaAsN alloys.

Janotti A, Zhang SB, Wei SH, Van de Walle CG.

Phys Rev Lett. 2002 Aug 19;89(8):086403. Epub 2002 Aug 5.

PMID:
12190488
39.

First-principles surface phase diagram for hydrogen on GaN surfaces.

Van De Walle CG, Neugebauer J.

Phys Rev Lett. 2002 Feb 11;88(6):066103. Epub 2002 Jan 28.

PMID:
11863827
40.

Entropy-driven stabilization of a novel configuration for acceptor-hydrogen complexes in GaN.

Limpijumnong S, Northrup JE, Van De Walle CG.

Phys Rev Lett. 2001 Nov 12;87(20):205505. Epub 2001 Oct 29.

PMID:
11690486
41.

Hydrogen as a cause of doping in zinc oxide

Van De Walle CG.

Phys Rev Lett. 2000 Jul 31;85(5):1012-5.

PMID:
10991462
42.

Stretched-exponential relaxation modeled without invoking statistical distributions.

Van de Walle CG.

Phys Rev B Condens Matter. 1996 May 1;53(17):11292-11295. No abstract available.

PMID:
9982734
43.

Atomic arrangement at the AlN/SiC interface.

Ponce FA, Van de Walle CG, Northrup JE.

Phys Rev B Condens Matter. 1996 Mar 15;53(11):7473-7478. No abstract available.

PMID:
9982197
44.

Hydrogen in GaN: Novel aspects of a common impurity.

Neugebauer J, Van de Walle CG.

Phys Rev Lett. 1995 Dec 11;75(24):4452-4455. No abstract available.

PMID:
10059912
45.

Hydrogen interactions with self-interstitials in silicon.

Van de Walle CG, Neugebauer J.

Phys Rev B Condens Matter. 1995 Nov 15;52(20):14320-14323. No abstract available.

PMID:
9980749
46.

Johnson, Herring, and Van de Walle reply.

Johnson NM, Herring C, Van de Walle CG.

Phys Rev Lett. 1995 May 29;74(22):4566. No abstract available.

PMID:
10058541
47.

Silicon-hydrogen bonding and hydrogen diffusion in amorphous silicon.

Van de Walle CG, Street RA.

Phys Rev B Condens Matter. 1995 Apr 15;51(16):10615-10618. No abstract available.

PMID:
9977757
48.

Electronic structure and phase stability of GaAs1-xNx alloys.

Neugebauer J, Van de Walle CG.

Phys Rev B Condens Matter. 1995 Apr 15;51(16):10568-10571. No abstract available.

PMID:
9977751
49.

Energetics of bond-centered hydrogen in strained Si-Si bonds.

Van de Walle CG, Nickel NH.

Phys Rev B Condens Matter. 1995 Jan 15;51(4):2636-2639. No abstract available.

PMID:
9979032
50.

Atomic geometry and electronic structure of native defects in GaN.

Neugebauer J, Van de Walle CG.

Phys Rev B Condens Matter. 1994 Sep 15;50(11):8067-8070. No abstract available.

PMID:
9974812

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