Blar i Institutt for materialteknologi på tidsskrift "Physical Review B. Condensed Matter and Materials Physics"
Viser treff 1-4 av 4
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First-principles study of the effect of (111) strain on octahedral rotations and structural phases of LaAlO3
(Journal article; Peer reviewed, 2017)The structural and electronic response of LaAlO3 to biaxial strain in the (111) plane is studied by density functional theory (DFT) and compared with strain in the (001) plane and isostatic strain. For (111) strain, in-plane ... -
Lattice thermal conductivity of TixZryHf1−x−yNiSn half-Heusler alloys calculated from first principles: Key role of nature of phonon modes
(Journal article; Peer reviewed, 2017)In spite of their relatively high lattice thermal conductivity κℓ, the XNiSn (X=Ti, Zr, or Hf) half-Heusler compounds are good thermoelectric materials. Previous studies have shown that κℓ can be reduced by sublattice ... -
Origin of ferroelectric polarization in tetragonal tungsten-bronze-type oxides
(Journal article; Peer reviewed, 2016)The origin of ferroelectric polarization in tetragonal tungsten-bronze- (TTB-) type oxide strontium barium niobate (SBN) is investigated using first-principles density functional calculations. We study in particular the ... -
Strain-phonon coupling in (111)-oriented perovskite oxides
(Journal article; Peer reviewed, 2017)Strain-phonon coupling, in terms of the shift in phonon frequencies under biaxial strain, is studied by density functional theory calculations for 20 perovskite oxides strained in their (111) and (001) planes. While the ...