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Register a new userA first principles study on FeAs single layers
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FeAs- single layer is tested as a simple model for LaFeAsO and BaFe2As2 based on first-principles calculations using generalized gradient approximation (GGA) and GGA+U. The calculated single- layer geometric and electronic structures are inconsistent with that of bulk materials. The bulk collinear antiferromagnetic ground state is failed to be obtained in the FeAs- single layer. The monotonous behavior of the Fe-As distance in z direction upon electron or hole doping is also in contrast with bulk materials. Our results indicate that, in LaFeAsO and BaFe2As2, interactions between FeAs layer and other layers beyond simple charge doping are important, and a single FeAs layer may not represent a good model for Fe based superconducting materials.
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A recent experiment reported the first rare-earth binary oxide superconductor LaO ($T_c $ $sim$ 5 K) with a rock-salt structure [K. Kaminaga et al., J. Am. Chem. Soc. 140, 6754 (2018)]. Correspondingly, the underlying superconducting mechanism in LaO needs theoretical elucidation. Based on first-principles calculations on the electronic structure, lattice dynamics, and electron-phonon coupling of LaO, we show that the superconducting pairing in LaO belongs to the conventional Bardeen-Cooper-Schrieffer (BCS) type. Remarkably, the electrons and phonons of the heavy La atoms, instead of those of the light O atoms, contribute most to the electron-phonon coupling. We further find that both the biaxial tensile strain and the pure electron doping can enhance the superconducting $T_c$ of LaO. With the synergistic effect of electron doping and tensile strain, the $T_c$ could be even higher, for example, 11.11 K at a doping of 0.2 electrons per formula unit and a tensile strain of $4%$. Moreover, our calculations show that the superconductivity in LaO thin film remains down to the trilayer thickness with a $T_c$ of 1.4 K.
The extremely large magnetoresistance (XMR) material LaBi was reported to become superconducting under pressure accompanying with suppressed magnetoresistance. However, the underlying mechanism is unclear. By using first-principles electronic structure calculations in combination with a semiclassical model, we have studied the electron-phonon coupling and magnetoresistance of LaBi in the pressure range from 0 to 18 GPa. Our calculations show that LaBi undergoes a structural phase transition from a face-centered cubic lattice to a primitive tetragonal lattice at $sim$7 GPa, verifying previous experimental results. Meanwhile, LaBi remains topologically nontrivial across the structural transition. Under all pressures that we have studied, the phonon-mediated mechanism based on the weak electron-phonon coupling cannot account for the observed superconductivity in LaBi, and the calculated magnetoresistance for LaBi does not show a suppression. The distinct difference between our calculations and experimental observations suggests either the existence of extra Bi impurities in the real LaBi compound or the possibility of other unknown mechanism.
Edge-contacted superconductor-graphene-superconductor Josephson junction have been utilized to realize topological superconductivity, which have shown superconducting signatures in the quantum Hall regime. We perform the first-principles calculations to interpret electronic couplings at the superconductor-graphene edge contacts by investigating various aspects in hybridization of molybdenum d orbitals and graphene $pi$ orbitals. We also reveal that interfacial oxygen defects play an important role in determining the doping type of graphene near the interface.
Superconductor-topological insulator (SC-TI) heterostructures were proposed to be a possible platform to realize and control Majorana zero-modes. Despite experimental signatures indicating their existence, univocal interpretation of the observed features demands theories including realistic electronic structures. To achieve this, we solve the Kohn-Sham-Dirac-Bogoliubov-de Gennes equations for ultrathin Bi$_2$Se$_3$ films on superconductor PdTe, within the fully relativistic Korringa-Kohn-Rostoker method, and investigate quasiparticle spectra as a function of chemical potential and film thickness. We find a strongly momentum-dependent proximity-induced gap feature where the gap sizes highly depend on characteristics of the TI states. The interface TI Dirac state is relevant to the induced gap only when the chemical potential is close to the Dirac-point energy. Otherwise, at a given chemical potential, the largest induced gap arises from the highest-energy quantum-well states, whereas the smallest gap arises from the TI topological surface state with its gap size depending on the TI pairing potential.
We report a systematic first-principles study on the recent discovered superconducting Ba$_{1-x}$K$_x$Fe$_2$As$_2$ systems ($x$ = 0.00, 0.25, 0.50, 0.75, and 1.00). Previous theoretical studies strongly overestimated the magnetic moment on Fe of the parent compound BaFe$_2$As$_2$. Using a negative on-site energy $U$, we obtain a magnetic moment 0.83 $mu_B$ per Fe, which agrees well with the experimental value (0.87 $mu_B$). K doping tends to increase the density of states at fermi level. The magnetic instability is enhanced with light doping, and is then weaken by increasing the doping level. The energetics for the different K doping sites are also discussed.
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