Blar i Institutt for materialteknologi på tidsskrift "Chemistry of Materials"
Viser treff 1-12 av 12
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BaBi2O6: A Promising n-Type Thermoelectric Oxide with the PbSb2O6 Crystal Structure
(Journal article, 2021)Thermoelectric materials offer the possibility of enhanced energy efficiency due to waste heat scavenging. Based on their high-temperature stability and ease of synthesis, efficient oxide-based thermoelectrics remain a ... -
Centrosymmetric Tetragonal Tungsten Bronzes A4Bi2Nb10O30 (A = 2 Na, K, Rb) with a Bi 6s Lone Pair
(Peer reviewed; Journal article, 2022)A first-principles study of the tetragonal tungsten bronze (TTB) K4Bi2Nb10O30 has suggested that the Bi 6s lone pair causes in-plane polarization (within the a–b plane), corresponding to the one found in Pb5Nb10O30 (PN), ... -
Defect Chemistry as a Crystal Structure Design Parameter: Intrinsic Point Defects and Ga Substitution in InMnO3
(Journal article, 2017)The effect of defect chemistry on the polar and nonpolar phases of hexagonal InMnO3 is investigated using first-principles density functional calculations. Our motivation is to show how point defects and substitutional ... -
Enhanced Thermoelectric Performance through Tuning Bonding Energy in Cu2Se1–xSx Liquid-like Materials
(Journal article; Peer reviewed, 2017)Thermoelectric materials require an optimal carrier concentration to maximize electrical transport and thus thermoelectric performance. Element doping and composition off-stoichiometry are the two general and effective ... -
Ferroelectric Domain Engineering Using Structural Defect Ordering
(Peer reviewed; Journal article, 2022)Ferroelectrics have become indispensable in the development of energy-efficient oxide electronics. Their domain state is closely linked to the final device functionality, making domain engineering in technology-compatible ... -
Local Structure of Disordered Bi0.5K0.5TiO3 Investigated by Pair Distribution Function Analysis and First-Principles Calculations
(Journal article; Peer reviewed, 2017)We investigate A-site cation ordering in the ferroelectric perovskite Bi0.5K0.5TiO3 (BKT) by density functional theory (DFT) calculations and synchrotron X-ray total scattering. Using BKT as a prototypical lead-free ... -
Mesophase Transitions in [(C2H5)4N][FeBrCl3] and [(CH3)4N][FeBrCl3] Ferroic Plastic Crystals
(Peer reviewed; Journal article, 2022)Plastic crystals are supramolecular materials that possess a unique high entropy mesophase at elevated temperatures, where a long-range structural symmetry coexists with a local molecular orientational disorder. The ... -
Oxidation driven decomposition of CeNbO4 in pure oxygen
(Journal article; Peer reviewed, 2008)CeNbO4 possess oxygen hyper-stoichiometry at ambient and moderate temperature. At elevated temperature CeNbO4+δ is thermally reduced to near stoichiometric CeNbO4 accompanied by a structural phase transition. Above the ... -
Oxygen Absorption in Nanocrystalline h-RMnO<inf>3</inf> (R = Y, Ho, Dy) and the Effect of Ti Donor Doping
(Journal article; Peer reviewed, 2023) -
Role of Lone Pair Cations in Ferroelectric Tungsten Bronzes
(Journal article; Peer reviewed, 2017)The role of lone pair cations in tetragonal tungsten bronze (TTB) ferroelectrics has so far not been addressed in detail despite the importance of lone pairs for the polarization mechanism in the prototype ferroelectric ... -
Sponge-like porous manganese(II,III) oxide as a highly efficient cathode material for rechargeable magnesium ion batteries
(Journal article; Peer reviewed, 2016)Here, we are the first to report a spinel type Mn3O4 as cathode material for Mg-ion battery (MIB) with graphite foil (Gif) as current collector. High Coulombic efficiency and good cyclic stability of Mn3O4 are demonstrated, ... -
Structural Disorder and Coherence across the Phase Transitions of Lead-Free Piezoelectric Bi0.5K0.5TiO3
(Journal article; Peer reviewed, 2018)Relaxor ferroelectrics exhibit superior properties for converting mechanical energy into electrical energy, and vice versa, but the structural disorder hampers an understanding of structure–property relationships and impedes ...