Publications

2014


Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A et al. First-principles calculations for point defects in solids. Reviews of Modern Physics. 2014 Mar 28;86(1):253-305. 253. doi: 10.1103/RevModPhys.86.253

Sanchez-Barriga J, Varykhalov A, Braun J, Xu S-Y, Alidoust N, Kornilov O et al. Photoemission of Bi2Se3 with Circularly Polarized Light: Probe of Spin Polarization or Means for Spin Manipulation? Physical Review X. 2014 Mar 24;4(1):011046. doi: 10.1103/PhysRevX.4.011046

Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Mar 20.

Wang Z, Zhong Z, Hao X, Gerhold S, Stoeger B, Schmid M et al. Anisotropic two-dimensional electron gas at SrTiO3(110). Proceedings of the National Academy of Sciences of the United States of America (PNAS). 2014 Mar 18;111(11):3933-3937. doi: 10.1073/pnas.1318304111

Wang Z, Zhong Z, Hao X, Gerhold S, Stöger B, Schmid MA et al. Anisotropic two-dimensional electron gas at SrTiO3(110) protected by its native overlayer. 2014 Mar 17.

Goeltl F, Jiang T, Bulo RF, Zheng Y, Albela B, Tuel A et al. Decoding the zeolite genome of SSZ-13. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Mar 16;247.

Cordin M, Lechner BAJ, Duerrbeck S, Menzel A, Bertel E, Redinger J et al. Experimental observation of defect pair separation triggering phase transitions. Scientific Reports. 2014 Mar 12;4:4110. doi: 10.1038/srep04110

Grüneis A, Kresse G, Hinuma Y, Oba F. Ionization Potentials of Solids: The Importance of Vertex Corrections. Physical Review Letters. 2014 Mar 7;112(9):096401. doi: 10.1103/PhysRevLett.112.096401

Huang YL, Wruss E, Egger DA, Kera S, Ueno N, Saidi WA et al. Understanding the Adsorption of CuPc and ZnPc on Noble Metal Surfaces by Combining Quantum-Mechanical Modelling and Photoelectron Spectroscopy. Molecules. 2014 Mar;19(3):2969-2992. doi: 10.3390/molecules19032969

Macher M, Klimes J, Franchini C, Kresse G. The random phase approximation applied to ice. Journal of Chemical Physics. 2014 Feb 28;140(8):084502. doi: 10.1063/1.4865748

Zhang Y, Kresse G, Wolverton C. Nonlocal First-Principles Calculations in Cu-Au and Other Intermetallic Alloys. Physical Review Letters. 2014 Feb 20;112(7):075502. doi: 10.1103/PhysRevLett.112.075502

Hao XF, Stroppa A, Barone P, Filippetti A, Franchini C, Picozzi S. Structural and ferroelectric transitions in magnetic nickelate PbNiO3. New Journal of Physics. 2014 Jan 30;16:015030. doi: 10.1088/1367-2630/16/1/015030

Lamers M, Hintzsche LE, Butler KT, Vullum PE, Fang C, Marsman M et al. The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality. Solar Energy Materials & Solar Cells. 2014 Jan;120(PART A):311-316. doi: 10.1016/j.solmat.2013.04.026

Oberkalmsteiner N, Cordin M, Duerrbeck S, Bertel E, Redinger J, Franchini C. Degenerate Phases of Iodine on Pt(110) at Half-Monolayer Coverage. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014;118(51):29919-29927. doi: 10.1021/jp509687b

Lazar P, Granatier J, Klimes J, Hobza P, Otyepka M. The nature of bonding and electronic properties of graphene and benzene with iridium adatoms. Physical Chemistry Chemical Physics. 2014;16(38):20818-20827. doi: 10.1039/c4cp02608j

2013


Sun Y, Zhong Z, Shirakawa T, Franchini C, Li D, Li Y et al. Rocksalt SnS and SnSe: Native topological crystalline insulators. Physical Review B. 2013 Dec 19;88(23):235122. doi: 10.1103/PhysRevB.88.235122

Wang Z, Hao X, Gerhold S, Novotny Z, Franchini C, McDermott E et al. Water Adsorption at the Tetrahedral Titania Surface Layer of SrTiO3(110)-(4 × 1). The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2013 Nov 25;117(49):26060-26069. doi: 10.1021/jp407889h