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@ARTICLE{Ramezani:1025706,
      author       = {Ramezani, H. R and Şaşıoğlu, E. and Hadipour, H. and
                      Soleimani, H. Rahimpour and Friedrich, Christoph and
                      Blügel, Stefan and Mertig, I.},
      title        = {{N}onconventional screening of {C}oulomb interaction in
                      two-dimensional semiconductors and metals: {A} comprehensive
                      constrained random phase approximation study of {M} {X} 2 (
                      {M} = {M}o ,   {W} ,   {N}b ,   {T}a ;   {X} = {S} ,  
                      {S}e ,   {T}e )},
      journal      = {Physical review / B},
      volume       = {109},
      number       = {12},
      issn         = {2469-9950},
      address      = {Woodbury, NY},
      publisher    = {Inst.},
      reportid     = {FZJ-2024-03089},
      pages        = {125108},
      year         = {2024},
      abstract     = {Two-dimensional (2D) semiconducting and metallic transition
                      metal dichalcogenides (TMDs) have attracted significant
                      attention for their promising applications in a variety of
                      fields. Experimental observations of large exciton binding
                      energies and nonhydrogenic Rydberg series in 2D
                      semiconducting TMDs, along with deviations in plasmon
                      dispersion in 2D metallic TMDs, suggest the presence of a
                      nonconventional screening of the Coulomb interaction. The
                      experimentally observed Mott insulating state in the charge
                      density wave (CDW) reconstructed lattice of TMDs containing
                      4d and 5d elements further confirms the presence of strong
                      Coulomb interactions in these systems. In this study, we use
                      first-principles electronic structure calculations and
                      constrained random-phase approximation to calculate the
                      Coulomb interaction parameters (partially screened U and
                      fully screened W) between localized d electrons in 2D TMDs.
                      We specifically explore materials represented by the formula
                      MX2 (M=Nb, Ta, Mo, W; X=S, Se, Te) and consider three
                      different phases (1H, 1T, and 1T′). Our results show that
                      the short-range interactions are strongly screened in all
                      three phases, whereas the long-range interactions remain
                      significant even in metallic systems. This nonconventional
                      screening provides a compelling explanation for the
                      deviations observed in the usual hydrogenic Rydberg series
                      and conventional plasmon dispersion in 2D semiconducting and
                      metallic TMDs, respectively. Our calculations yield on-site
                      Coulomb interaction parameters U within the ranges of
                      0.8–2.5, 0.8–1.9, and 0.9–2.4 eV for the 1H, 1T, and
                      1T′ structures, respectively. These values depend on the
                      specific chalcogen X, the number of d electrons, and the
                      correlated subspace. Using the calculated U parameters for
                      the undistorted 1T structure, we extract the on-site
                      effective Ueff00 and nearest-neighbor Ueff01 Coulomb
                      interaction parameters for reconstructed commensurate CDW
                      NbX2 and TaX2 compounds. Furthermore, our findings indicate
                      a substantially high ratio of on-site effective Coulomb
                      interaction to bandwidth (Ueff00/Wb≫1) in CDW TMDs,
                      providing robust evidence for the experimentally observed
                      strongly correlated Mott phase. This work sheds light on the
                      nonconventional screening of Coulomb interactions in 2D
                      TMDs, offering valuable insights into their electronic
                      properties and potential applications in emerging
                      technologies. It advances our fundamental understanding of
                      these materials and holds promise for their use in various
                      applications.},
      cin          = {PGI-1},
      ddc          = {530},
      cid          = {I:(DE-Juel1)PGI-1-20110106},
      pnm          = {5211 - Topological Matter (POF4-521)},
      pid          = {G:(DE-HGF)POF4-5211},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001235184300003},
      doi          = {10.1103/PhysRevB.109.125108},
      url          = {https://juser.fz-juelich.de/record/1025706},
}