Publications

2015


Pedersen UR, Hummel F, Dellago C. Computing the crystal growth rate by the interface pinning method. Journal of Chemical Physics. 2015 Jan 28;142(4):044104. Epub 2015 Jan 22. doi: 10.1063/1.4905955

2014


Hafner J, Krajčí M. Surfaces of Complex Intermetallic Compounds: Insights from Density Functional Calculations. Accounts of Chemical Research. 2014 Nov 18;47(11):3378–3384. Epub 2014 Apr 17. doi: 10.1021/ar500043z

Hinuma Y, Grüneis A, Kresse G, Oba F. Band alignment of semiconductors from density-functional theory and many-body perturbation theory. Physical Review B. 2014 Oct 3;90(15):155405. doi: 10.1103/PhysRevB.90.155405

Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Sep 1.

Ibrahim IAM, Lenčéš Z, Benco L, Hrabalová M, Šajgalík P. Cerium-doped LaSi3N5: Computed electronic structure and band gaps. Journal of the European Ceramic Society / European Ceramic Society. Journal. 2014 Sep;34(11):2705-2712. doi: 10.1016/j.jeurceramsoc.2013.12.054

Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M et al. Direct View at Excess Electrons in TiO2 Rutile and Anatase. Physical Review Letters. 2014 Aug 18;113(8):086402. doi: 10.1103/PhysRevLett.113.086402

Klimes J, Kaltak M, Kresse G. Predictive GW calculations using plane waves and pseudopotentials. Physical Review B. 2014 Aug 14;90(7):075125. doi: 10.1103/PhysRevB.90.075125

Ibrahim IAM, Lenčéš Z, Benco L, Hrabalová M, Šajgalík P. Sm-Doped LaSi3N5: Synthesis, Computed Electronic Structure, and Band Gaps. American Ceramic Society. Journal. 2014 Aug;97(8):2546-2551. doi: 10.1111/jace.12968

Reith D, Podloucky R, Marsman M, Bedolla-Velazquez PO, Mohn P. Magnetic structure map for face-centered tetragonal iron: Appearance of a collinear spin structure. Physical Review B. 2014 Jul 28;90(1):014432. doi: 10.1103/PhysRevB.90.014432

Wang Z, Hao X, Gerhold S, Schmid M, Franchini C, Diebold U. Vacancy clusters at domain boundaries and band bending at the SrTiO3(110) surface. Physical Review B. 2014 Jul 23;90(3):035436. doi: 10.1103/PhysRevB.90.035436

Franchini C. Hybrid functionals applied to perovskites. Journal of Physics: Condensed Matter. 2014 Jun 25;26(25):253202. doi: 10.1088/0953-8984/26/25/253202