Toward tailorable surfaces: a combined theoretical and experimental study of lanthanum niobate layered perovskites – Supporting Information Stefania Di Tommaso1*, Francesco Giannici1, Adriana Mossuto Marculescu1, Antonino Martorana1, Carlo Adamo2,3, Frédéric Labat2* Dipartimento di Fisica e Chimica, Università degli Studi di Palermo, Viale delle Scienze ed. 17, I-90128 Palermo, Italy; Institut de Recherche de Chimie de Paris CNRS Chimie ParisTech, 11, rue Pierre et Marie Curie, F-75005 Paris France and Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France. Figure S1. Total and partial density of states calculated for HLN (P4/m) at PBE0-D level. The Fermi level is set at 0 eV. Figure S2. Total and partial density of states calculated for LiLN (I4/mmm) at PBE0-D level. The Fermi level is set at 0 eV. Figure S3. Total and partial density of states calculated for NaLN (I4/mmm) at PBE0-D level. The Fermi level is set at 0 eV. Table S1. Mulliken charges computed at PBE0-D for the atoms belonging to the unit cell. An average value is reported for the 4 equatorial oxygen atoms (Oeq) and for the 2 oxygen atoms in apical position facing out the interlayer cation (OapM) HLN(P4) LiLN NaLN KLN RbLN CsLN M 0.51 0.61 0.91 0.99 0.99 0.95 La 2.46 2.46 2.46 2.46 2.46 2.46 Nb 2.68 2.51 2.50 2.49 2.48 2.49 Nb 2.59 2.51 2.50 2.46 2.48 2.49 Oeq (x4) -‐1.24 -‐1.27 -‐1.28 -‐1.29 -‐1.28 -‐1.28 OapM (x2) -‐0.94 -‐0.81 -‐0.93 -‐0.93 -‐0.93 -‐0.93 OapLa -‐1.40 -‐1.41 -‐1.41 -‐1.41 -‐1.42 -‐1.41 *HLN (P4); RbLN (P4/mmm)
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