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Träfflista för sökning "WFRF:(Dubrovinsky Leonid) ;pers:(van Smaalen Sander)"

Sökning: WFRF:(Dubrovinsky Leonid) > Van Smaalen Sander

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1.
  • Jönsson, Johan, et al. (författare)
  • Inverse pressure-induced Mott transition in TiPO4
  • 2019
  • Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 99:24
  • Tidskriftsartikel (refereegranskat)abstract
    • TiPO4 shows interesting structural and magnetic properties as temperature and pressure are varied, such as a spin-Peierls phase transition and the development of incommensurate modulations of the lattice. Recently, high-pressure experiments for TiPO4 reported two structural phases appearing at high pressures, the so-called phases IV and V [M. Bykov et al., Angew. Chem. Int. Ed. 55, 15053 (2016).]. The latter was shown to include the first example of fivefold O-coordinated P atoms in an inorganic phosphate compound. In this work, we characterize the electronic structure and other physical properties of these phases by means of ab initio calculations and investigate the structural transition. We find that the appearance of phases IV and V coincides with a collapse of the Mott insulating gap and quenching of magnetism in phase III as pressure is applied. Remarkably, our calculations show that in the high-pressure phase V, these features reappear, leading to an antiferromagnetic Mott insulating phase, with robust local moments.
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2.
  • Mondal, Swastik, et al. (författare)
  • Electron-Deficient and Polycenter Bonds in the High-Pressure gamma-B-28 Phase of Boron
  • 2011
  • Ingår i: PHYSICAL REVIEW LETTERS. - : American Physical Society. - 0031-9007. ; 106:21, s. 215502-
  • Tidskriftsartikel (refereegranskat)abstract
    • The peculiar bonding situation in gamma boron is characterized on the basis of an experimental electron-density distribution which is obtained by multipole refinement against low-temperature single-crystal x-ray diffraction data. A topological analysis of the electron-density distribution reveals one-electron-two-center bonds connecting neighboring icosahedral B-12 clusters. A unique polar-covalent two-electron-three-center bond between a pair of atoms of an icosahedral cluster and one atom of the interstitial B-2 dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.
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