Browsing by Subject "Ground state properties"

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    Anisotropic electronic, mechanical, and optical properties of monolayer WTe2
    (American Institute of Physics Inc., 2016) Torun, E.; Sahin, H.; Cahangirov, S.; Rubio, A.; Peeters, F. M.
    Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are in contrast to similar monolayer crystals of transition metal dichalcogenides, such as MoS2, WS2, MoSe2, WSe2, and MoTe2, which crystallize in the H-phase. We find that the Poisson ratio and the in-plane stiffness is direction dependent due to the symmetry breaking induced by the dimerization of the W atoms along one of the lattice directions of the compound. Since the semimetallic behavior of the Td phase originates from this W-W interaction (along the a crystallographic direction), tensile strain along the dimer direction leads to a semimetal to semiconductor transition after 1% strain. By solving the Bethe-Salpeter equation on top of single shot G0W0 calculations, we predict that the absorption spectrum of Td-WTe2 monolayer is strongly direction dependent and tunable by tensile strain.
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    Characterization of platinum nitride from first-principles calculations
    (Institute of Physics Publishing, 2009) Yıldız, A.; Akıncı, Ü.; Gülseren, O.; Sökmen, İ.
    We have performed a systematic study of the ground state properties of the zinc-blende, rock-salt, tetragonal, cuprite, fluorite and pyrite phases of platinum nitride by using the plane wave pseudopotential calculations within the density functional theory. The equilibrium structural parameters and bulk moduli are computed within both the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the equation of state (EOS) calculated within the LDA for the pyrite structure with the experimental results demonstrates an excellent agreement, hence the use of the LDA rather than the GGA is essential. Complete sets of elastic moduli are presented for cubic forms. The analysis of the results reveal that the pyrite phase with PtN2 stoichiometry leads to the formation of a hard material with the shear modulus G = 206 GPa. The electronic structure of pyrite PtN2 is given, which shows a narrow indirect gap. The vibrational properties of platinum nitride are investigated in detail from lattice dynamical calculations. The calculations show that fluorite and pyrite structures are dynamically stable as well. However, the calculated vibrational modes of pyrite PtN2 do not show complete agreement with experimental Raman frequencies.
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    Phase diagram and dynamics of Rydberg-dressed fermions in two dimensions
    (American Physical Society, 2017) Khasseh, R.; Abedinpour, S. H.; Tanatar, Bilal
    We investigate the ground-state properties and the collective modes of a two-dimensional two-component Rydberg-dressed Fermi liquid in the dipole-blockade regime. We find instability of the homogeneous system toward phase-separated and density ordered phases, using the Hartree-Fock and random-phase approximations, respectively. The spectral weight of collective density oscillations in the homogenous phase also signals the emergence of density-wave instability. We examine the effect of exchange hole on the density-wave instability and on the collective-mode dispersion using the Hubbard local-field factor.