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Register a new userAccurate determination of the Fermi surface of tetragonal FeS via quantum oscillation measurements and quasiparticle self-consistent textit{GW} calculations
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We perform de Haas-van Alphen measurements and quasiparticle self-consistent textit{GW} (QStextit{GW}) calculations on FeS. The calculated Fermi surface (FS) consists of two hole and two electron cylinders. We observe all the eight predicted FS cross sections experimentally. With momentum-independent band-energy adjustments of less than 0.1 eV, the maximum deviation between the calculated and observed cross sections is less than 0.2% of the Brillouin zone area for $B parallel c$. The carrier density is $sim$0.5 carriers/Fe. The mass enhancements are nearly uniform across the FS cylinders and moderate, $sim$2. The absence of a third hole cylinder with $d_{xy}$ character is favorable for the formation of a nodal superconducting gap.
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We have completely determined the Fermi surface in KFe$_2$As$_2$ via de Haas-van Alphen (dHvA) measurements. Fundamental frequencies $epsilon$, $alpha$, $zeta$, and $beta$ are observed in KFe$_2$As$_2$. The first one is attributed to a hole cylinder near the X point of the Brillouin zone, while the others to hole cylinders at the $Gamma$ point. We also observe magnetic breakdown frequencies between $alpha$ and $zeta$ and suggest a plausible explanation for them. The experimental frequencies show deviations from frequencies predicted by band structure calculations. Large effective masses up to 19 $m_e$ for $B parallel c$ have been found, $m_e$ being the free electron mass. The carrier number and Sommerfeld coefficient of the specific heat are estimated to be 1.01 -- 1.03 holes per formula unit and 82 -- 94 mJmol$^{-1}$K$^{-2}$, respectively, which are consistent with the chemical stoichiometry and a direct measure of 93 mJmol$^{-1}$K$^{-2}$ [H. Fukazawa textit{et al}., J. Phys. Soc. Jpn. textbf{80SA}, SA118 (2011)]. The Sommerfeld coefficient is about 9 times enhanced over a band value, suggesting the importance of low-energy spin and/or orbital fluctuations, and places KFe$_2$As$_2$ among strongly correlated metals. We have also performed dHvA measurements on Ba$_{0.07}$K$_{0.93}$Fe$_2$As$_2$ and have observed the $alpha$ and $beta$ frequencies.
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged results, both finite basis-set corrections and $k$-point corrections are included, and a simple procedure is suggested to deal with the singularity of the Coulomb kernel in the long-wavelength limit, the so called head correction. It is shown that the inclusion of the head corrections in the sc$GW$ calculations is critical to obtain accurate QP energies with a reasonable $k$-point set. We first validate our implementation by presenting detailed results for the selected case of diamond, and then we discuss the converged QP energies, in particular the band gaps, for a set of gapped compounds and compare them to single-shot $G_0W_0$, QP self-consistent $GW$, and previously available sc$GW$ results as well as experimental results.
The magnetoresistance and magnetic torque of FeS are measured in magnetic fields $B$ of up to 18 T down to a temperature of 0.03 K. The superconducting transition temperature is found to be $T_c$ = 4.1 K, and the anisotropy ratio of the upper critical field $B_{c2}$ at $T_c$ is estimated from the initial slopes to be $Gamma(T_c)$ = 6.9. $B_{c2}(0)$ is estimated to be 2.2 and 0.36 T for $B parallel ab$ and $c$, respectively. Quantum oscillations are observed in both the resistance and torque. Two frequencies $F$ = 0.15 and 0.20 kT are resolved and assigned to a quasi-two-dimensional Fermi surface cylinder. The carrier density and Sommerfeld coefficient associated with this cylinder are estimated to be 5.8 $times$ 10$^{-3}$ carriers/Fe and 0.48 mJ/(K$^2$mol), respectively. Other Fermi surface pockets still remain to be found. Band-structure calculations are performed and compared to the experimental results.
Despite the fact that 1111-type iron arsenides hold the record transition temperature of iron-based superconductors, their electronic structures have not been studied much because of the lack of high-quality single crystals. In this study, we completely determine the Fermi surface in the antiferromagnetic state of CaFeAsF, a 1111 iron-arsenide parent compound, by performing quantum oscillation measurements and band-structure calculations. The determined Fermi surface consists of a symmetry-related pair of Dirac electron cylinders and a normal hole cylinder. From analyses of quantum-oscillation phases, we demonstrate that the electron cylinders carry a nontrivial Berry phase $pi$. The carrier density is of the order of 10$^{-3}$ per Fe. This unusual metallic state with the extremely small carrier density is a consequence of the previously discussed topological feature of the band structure which prevents the antiferromagnetic gap from being a full gap. We also report a nearly linear-in-$B$ magnetoresistance and an anomalous resistivity increase above about 30 T for $B parallel c$, the latter of which is likely related to the quantum limit of the electron orbit. Intriguingly, the electrical resistivity exhibits a nonmetallic temperature dependence in the paramagnetic tetragonal phase ($T >$ 118 K), which may suggest an incoherent state. Our study provides a detailed knowledge of the Fermi surface in the antiferromagnetic state of 1111 parent compounds and moreover opens up a new possibility to explore Dirac-fermion physics in those compounds.
Finding an accurate ab initio approach for calculating the electronic properties of transition metal oxides has been a problem for several decades. In this paper, we investigate the electronic structure of the transition metal monoxides MnO, CoO, and NiO in their undistorted rock-salt structure within a fully iterated quasiparticle self-consistent GW (QPscGW) scheme. We study the convergence of the QPscGW method, i.e., how the quasiparticle energy eigenvalues and wavefunctions converge as a function of the QPscGW iterations, and we compare the converged outputs obtained from different starting wavefunctions. We find that the convergence is slow and that a one-shot G$_0$W$_0$ calculation does not significantly improve the initial eigenvalues and states. It is important to notice that in some cases the path to convergence may go through energy band reordering which cannot be captured by the simple initial unperturbed Hamiltonian. When we reach a fully iterated solution, the converged density of states, band-gaps and magnetic moments of these oxides are found to be only weakly dependent on the choice of the starting wavefunctions and in reasonably good agreement with the experiment. Finally, this approach provides a clear picture of the interplay between the various orbitals near the Fermi level of these simple transition metal monoxides. The results of these accurate {it ab initio} calculations can provide input for models aiming at describing the low energy physics in these materials.
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