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Author Baskurt, M.; Yagmurcukardes, M.; Peeters, F.M.; Sahin, H. pdf  doi
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  Title Stable single-layers of calcium halides (CaX₂, X = F, Cl, Br, I) Type A1 Journal article
  Year (down) 2020 Publication Journal Of Chemical Physics Abbreviated Journal J Chem Phys  
  Volume 152 Issue 16 Pages 164116-164118  
  Keywords A1 Journal article; Condensed Matter Theory (CMT)  
  Abstract By means of density functional theory based first-principles calculations, the structural, vibrational, and electronic properties of 1H- and 1T-phases of single-layer CaX2 (X = F, Cl, Br, or I) structures are investigated. Our results reveal that both the 1H- and 1T-phases are dynamically stable in terms of their phonon band dispersions with the latter being the energetically favorable phase for all single-layers. In both phases of single-layer CaX2 structures, significant phonon softening occurs as the atomic radius increases. In addition, each structural phase exhibits distinctive Raman active modes that enable one to characterize either the phase or the structure via Raman spectroscopy. The electronic band dispersions of single-layer CaX2 structures reveal that all structures are indirect bandgap insulators with a decrease in bandgaps from fluorite to iodide crystals. Furthermore, the calculated linear elastic constants, in-plane stiffness, and Poisson ratio indicate the ultra-soft nature of CaX2 single-layers, which is quite important for their nanoelastic applications. Overall, our study reveals that with their dynamically stable 1T- and 1H-phases, single-layers of CaX2 crystals can be alternative ultra-thin insulators.  
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  Language Wos 000531819100001 Publication Date 2020-04-29  
  Series Editor Series Title Abbreviated Series Title  
  Series Volume Series Issue Edition  
  ISSN 0021-9606 ISBN Additional Links UA library record; WoS full record; WoS citing articles  
  Impact Factor 4.4 Times cited 14 Open Access  
  Notes ; Computational resources were provided by TUBITAK ULAKBIM, High Performance and Grid Computing Center (TR-Grid e-Infrastructure). H.S. acknowledges financial support from the TUBITAK under Project No. 117F095. H.S. acknowledges support from the Turkish Academy of Sciences under the GEBIP program. M.Y. was supported by a postdoctoral fellowship from the Flemish Science Foundation (FWO-Vl). ; Approved Most recent IF: 4.4; 2020 IF: 2.965  
  Call Number UA @ admin @ c:irua:169543 Serial 6615  
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