First-principles study of structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals ZrXY (X=Si,Ge; Y=S,Se)

Salmankurt, Bahadır; Duman, S.

doi:10.1080/14786435.2016.1250967

Cited by 35 publications

(26 citation statements)

References 45 publications

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“…For u zz in the range from −5% to +5%, we obtain a perfect linear dependence, which allows us to estimate the Poisson's ratio. We obtain ν = −d u xx /d u zz = 0.24, which is in agreement with the results of previous studies …”

Section: Optical Properties Of Uniaxial Strained Zrsissupporting

confidence: 92%

Effect of Mechanical Strain on the Optical Properties of Nodal‐Line Semimetal ZrSiS

Zhou

Руденко

Yuan

2019

Adv Elect Materials

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Optical properties of nodal-line semimetal ZrSiS are studied using first-principles calculations. Frequency-independent optical conductivity is a fingerprint of the infrared optical response in ZrSiS. We find that this characteristic feature is robust with respect to external pressure of up to 10 GPa, yet with the flat region being narrowed with increasing pressure. Upon tensile stress of 2 GPa, the Fermi surface undergoes a topological transition accompanied by a weakening of the interband screening, which reduces the spectral weight of infrared excitations. We also show that the highenergy region is characterized by low-loss plasma excitations at ∼20 eV with essentially anisotropic dispersion. Strongly anisotropic dielectric properties suggest the existence of a hyperbolic regime for plasmons in the deep ultraviolet range. Although the frequencies of high-energy plasmons are virtually unaffected by external pressure, their dispersion can be effectively tuned by strain.

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Section: Optical Properties Of Uniaxial Strained Zrsissupporting

confidence: 92%

Effect of Mechanical Strain on the Optical Properties of Nodal‐Line Semimetal ZrSiS

Zhou

Руденко

Yuan

2019

Adv Elect Materials

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“…The phonon dispersion and the corresponding DOS are shown in Fig. 2(b), being in agreement with earlier studies [31][32][33][34]. One can see three acoustic branches with the linear dispersion ω q ∼ |q|, and a series of optical branches ranging from 10 to 50 eV.…”

Section: Resultssupporting

confidence: 90%

Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS

Руденко

Yuan

2020

Phys. Rev. B

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We study electron-phonon interaction and related transport properties of nodal line semimetal ZrSiS using first-principles calculations. We find that ZrSiS is characterized by a weak electronphonon coupling of the order of 0.1, which is almost energy-independent. Main contribution to the electron-phonon coupling originates from long-wavelength optical phonons, causing no significant renormalization of the electron spectral function. At the charge neutrality point, we find that electrons and holes provide a comparable contribution to the scattering rate. The phonon-limited resistivity calculated within the Boltzmann transport theory is found to be strongly directiondependent with the ratio between out-of-plane and in-plane directions being ρzz/ρxx ∼ 7.5, mainly determined by the anisotropy of carrier velocities. We estimate zero-field resistivity to be ρxx ≈ 12 µΩ·cm at 300 K, which is in good agreement with experimental data. Relatively small resistivity in ZrSiS can be attributed to a combination of weak electron-phonon coupling and high carrier velocities.

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“…Moreover, the observed kink in the optically excited band structure cannot be ascribed to the coupling to a phonon, which would affect the dispersion in limited energy windows both above and below E F corresponding to the energy of the specific mode. By contrast, the observed change in dispersion extends well above the largest phonon energy (50 meV) in ZrSiSe [53,54].…”

mentioning

confidence: 78%

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

et al. 2020

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In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correlations between Dirac quasiparticles. Here we investigate the electronic structure of ZrSiSe, by combining time-and angle-resolved photoelectron spectroscopy with ab initio density functional theory (DFT) complemented by an extended Hubbard model (DFT þ U þ V) and by time-dependent DFT þ U þ V. We show that electronic correlations are reduced on an ultrashort timescale by optical excitation of high-energy electrons-hole pairs, which transiently screen the Coulomb interaction. Our findings demonstrate an all-optical method for engineering the band structure of a quantum material.

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First-principles study of structural, mechanical, lattice dynamical and thermal properties of nodal-line semimetals ZrXY (X=Si,Ge; Y=S,Se)

Cited by 35 publications

References 45 publications

Effect of Mechanical Strain on the Optical Properties of Nodal‐Line Semimetal ZrSiS

Effect of Mechanical Strain on the Optical Properties of Nodal‐Line Semimetal ZrSiS

Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

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