Structure and dynamics of CaO films: A computational study of an effect of external static electric field
Kuklin, M., Bazhenov, A., Honkala, K., Tosoni, S., Pacchioni, G., & Häkkinen, H. (2017). Structure and dynamics of CaO films: A computational study of an effect of external static electric field. Physical Review B, 95(16), Article 165423. https://doi.org/10.1103/PhysRevB.95.165423
Julkaistu sarjassa
Physical Review BTekijät
Päivämäärä
2017Tekijänoikeudet
© 2017 American Physical Society. Published in this repository with the kind permission of the publisher.
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent
variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport
in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness.
In this paper, we report a detailed investigation in the frame of the density functional theory of structural and
electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions
of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon
frequencies negligibly depend on the external electric field. A small gradual increase of the energy of CaO
phonons upon increase of the film thickness was found to be in line with earlier experimental findings. The
effect of Mo support was observed in the systematic decrease of the energy of phonons. The applied electric
field showed a minor effect on the structure of CaO films, whereas electronic properties of the oxide were
significantly affected. In particular, the band gap of CaO films was found to gradually decrease with the growing
intensity of the external electric field, while the effect is a more pronounced for thicker films. Overall, our paper
provides innovative insights into the mechanism of electron transport and electronic properties of CaO films
that might lead to new potential applications of oxide materials.
...
Julkaisija
American Physical SocietyISSN Hae Julkaisufoorumista
2469-9950Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/26994357
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Insight into a novel cobalt complex with promising electric energy stocker properties : A combined DFT and experimental study
Makhlouf, Jawher; Ahsin, Atazaz; El Bakri, Youness; Valkonen, Arto; Al-Salahi, Rashad; Smirani, Wajda (Elsevier, 2023)A new [Co(SCN)4]·2(C5H14N2)·2(CNS), synthesized from a thiocyanic cobalt precursor and homopiperazinium organic cation in EtOH under hot and basic conditions. X-ray diffraction DATA showed that the compound is composed of ... -
Coordination Complexes of a Neutral 1,2,4-Benzotriazinyl Radical Ligand: Synthesis, Molecular and Electronic Structures, and Magnetic Properties
Morgan, Ian; Mansikkamäki, Akseli; Zissimou, Georgia A.; Koutentis, Panayoitis A.; Rouzières, Mathieu; Clérac, Rodolphe; Tuononen, Heikki (Wiley - VCH Verlag GmbH & Co. KGaA, 2015)A series of d-block metal complexes of the recently reported coordinating neutral radical ligand 1-phenyl-3-(pyrid-2-yl)-1,4-dihydro-1,2,4-benzotriazin-4-yl (1) was synthesized. The investigated systems contain the ... -
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters
Juarez Mosqueda, Rosalba; Malola, Sami; Häkkinen, Hannu (The Royal Society of Chemistry, 2017)In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29−xAux(BDT)12(TPP)4]3− ... -
Experimental studies on carbon nanotubes and graphene functionalized via physical adsorption with cellulose and avidin
Shao, Dongkai (University of Jyväskylä, 2018)In this Thesis I have experimentally studied structural, electronic, and optical properties of hybrids of nanocarbon materials, carbon nanotubes (CNT) and graphene, and certain biomacromolecules. The latter are especially ... -
A software for simulating dispersive properties of multilayered phononic crystal membranes
Lappalainen, Panu (2021)Tässä tutkielmassa kehitetty uudenlainen Kalvo-ohjelmisto simuloi monikerroksisten sylinterireikähilaisten fononikidekalvojen dispersioita äärelliselementtimenetelmää (FEM) käyttäen. Havainnollistavan systemaattisen ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.