In a semimetal, both electron and hole carriers contribute to the density of states at the Fermi level. The small band overlaps and multi-band effects give rise to many novel electronic properties, such as relativistic Dirac fermions with linear disp
ersion, titanic magnetoresistance and unconventional superconductivity. Black phosphorus has recently emerged as an exceptional semiconductor with high carrier mobility and a direct, tunable bandgap. Of particular importance is the search for exotic electronic states in black phosphorus, which may amplify the materials potential beyond semiconductor devices. Here we show that a moderate hydrostatic pressure effectively suppresses the band gap and induces a Lifshitz transition from semiconductor to semimetal in black phosphorus; a colossal magnetoresistance is observed in the semimetallic phase. Quantum oscillations in high magnetic field reveal the complex Fermi surface topology of the semimetallic black phosphorus. In particular, a Dirac-like fermion emerges at around 1.2 GPa, which is continuously tuned by external pressure. The observed semi-metallic behavior greatly enriches black phosphoruss material property, and sets the stage for the exploration of novel electronic states in this material. Moreover, these interesting behaviors make phosphorene a good candidate for the realization of a new two-dimensional relativistic electron system, other than graphene.
The antiferromagnetic(AFM) insulator-superconductor transition has been always a center of interest in the underlying physics of unconventional superconductors. The quantum phase transition between Mott insulator with AFM and superconductor can be in
duced by doping charge carriers in high-Tc cuprate superconductors. For the best characterized organic superconductors of k-(BEDT-TTF)2X (X=anion), a first order transition between AFM insulator and superconductor can be tuned by applied external pressure or chemical pressure. Also, the superconducting state can be directly developed from AFM insulator by application of pressure in Cs3C60. The resemblance of these phase diagrams hints a universal mechanism governing the unconventional superconductivity in close proximity to AFM insulators. However, the superconductivity in iron-based high-Tc superconductors evolves from an AFM bad metal by doping charge carriers, and no superconductor-insulator transition has been observed so far. Here, we report a first-order transition from superconductor to insulator with a strong charge doping induced by ionic gating in the thin flakes of single crystal (Li,Fe)OHFeSe. The Tc is continuously enhanced with electron doping by ionic gating up to a maximum Tc of 43 K, and a striking superconductor-insulator transition occurs just at the verge of optimal doping with highest Tc. A novel phase diagram of temperature-gating voltage with the superconductor-insulator transition is mapped out, indicating that the superconductor -insulator transition is a common feature for unconventional superconductivity. These results help to uncover the underlying physics of iron-based superconductivity as well as the universal mechanism of high-Tc superconductivity. Our finding also suggests that the gate-controlled strong charge doping makes it possible to explore novel states of matter in a way beyond traditional methods.
The structure of low-lying excitation states of even-even $N=40$ isotones is studied using a five-dimensional collective Hamiltonian with the collective parameters determined from the relativistic mean-field plus BCS method with the PC-PK1 functional
in the particle-hole channel and a separable paring force in the particle-particle channel. The theoretical calculations can reproduce not only the systematics of the low-lying states along the isotonic chain but also the detailed structure of the spectroscopy in a single nucleus. We find a picture of spherical-oblate-prolate shape transition along the isotonic chain of $N=40$ by analyzing the potential energy surfaces. The coexistence of low-lying excited $0^+$ states has also been shown to be a common feature in neutron-deficient $N=40$ isotones.
Low-lying nuclear states of Sm isotopes are studied in the framework of a collective Hamiltonian based on covariant energy density functional theory. Pairing correlation are treated by both BCS and Bogoliubov methods. It is found that the pairing cor
relations deduced from relativistic Hartree-Bogoliubov (RHB) calculations are generally stronger than those by relativistic mean-field plus BCS (RMF+BCS) with same pairing force. By simply renormalizing the pairing strength, the diagonal part of the pairing field is changed in such a way that the essential effects of the off-diagonal parts of the pairing field neglected in the RMF+BCS calculations can be recovered, and consequently the low-energy structure is in a good agreement with the predictions of the RHB model.
Resistivity and magnetic susceptibility measurements under external pressure were performed on single-crystals NaFe1-xCoxAs (x=0, 0.01, 0.028, 0.075, 0.109). The maximum Tc enhanced by pressure in both underdoped and optimally doped NaFe1-xCoxAs is t
he same, as high as 31 K. The overdoped sample with x = 0.075 also shows a positive pressure effect on Tc, and an enhancement of Tc by 13 K is achieved under pressure of 2.3 GPa. All the superconducting samples show large positive pressure coefficient on superconductivity, being different from Ba(Fe1-xCox)2As2. However, the superconductivity cannot be induced by pressure in heavily overdoped non-superconducting NaFe0.891Co0.109As. These results provide evidence for that the electronic structure is much different between superconducting and heavily overdoped non-superconducting NaFe1-xCoxAs, being consistent with the observation by angle-resolved photoemission spectroscopy.
The shape evolution and shape coexistence phenomena in neutron-rich nuclei at $Napprox60$, including Kr, Sr, Zr, and Mo isotopes, are studied in the covariant density functional theory (DFT) with the new parameter set PC-PK1. Pairing correlations are
treated using the BCS approximation with a separable pairing force. Sharp rising in the charge radii of Sr and Zr isotopes at N=60 is observed and shown to be related to the rapid changing in nuclear shapes. The shape evolution is moderate in neighboring Kr and Mo isotopes. Similar as the results of previous Hartree-Fock-Bogogliubov (HFB) calculations with the Gogny force, triaxiality is observed in Mo isotopes and shown to be essential to reproduce quantitatively the corresponding charge radii. In addition, the coexistence of prolate and oblate shapes is found in both $^{98}$Sr and $^{100}$Zr. The observed oblate and prolate minima are related to the low single-particle energy level density around the Fermi surfaces of neutron and proton respectively. Furthermore, the 5-dimensional (5D) collective Hamiltonian determined by the calculations of the PC-PK1 energy functional is solved for $^{98}$Sr and $^{100}$Zr. The resultant excitation energy of $0^+_2$ state and E0 transition strength $rho^2(E0;0^+_2rightarrow0^+_1)$ are in rather good agreement with the data. It is found that the lower barrier height separating the two competing minima along the $gamma$ deformation in $^{100}$Zr gives rise to the larger $rho^2(E0;0^+_2rightarrow0^+_1)$ than that in $^{98}$Sr.
Ca3CoMnO6 is composed of CoMnO6 chains made up of face-sharing CoO6 trigonal prisms and MnO6 octahedra. The structural, magnetic, and ferroelectric properties of this compound were investigated on the basis of density functional theory calculations.
Ca3CoMnO6 is found to undergo a Jahn-Teller distortion associated with the CoO6 trigonal prisms containing high-spin Co2+ (d7) ions, which removes the C3 rotational symmetry and hence uniaxial magnetism. However, the Jahn-Teller distortion is not strong enough to fully quench the orbital moment of the high-spin Co2+ ions thereby leading to an electronic state with substantial magnetic anisotropy. The Jahn-Teller distorted Ca3CoMnO6 in the magnetic ground state with up-up-down-down spin arrangement is predicted to have electric polarizations much greater than experimentally observed. Implications of the discrepancy between theory and experiment were discussed.
The spin ordering and spin-charge coupling in LuFe2O4 were investigated on the basis of density functional calculations and Monte Carlo simulations. The 2:1 ferrimagnetism arises from the strong antiferromagnetic intra-sheet Fe3+-Fe3+ and Fe3+ -Fe2+
as well as some substantial antiferromagnetic Fe2+-Fe3+ inter-sheet spin exchange interactions. The giant magnetocapacitance at room temperature and the enhanced electric polarization at 240 K of LuFe2O4 are explained by the strong spin-charge coupling.
The electronic and magnetic properties of TbMnO3 leading to its ferroelectric (FE) polarization were investigated on the basis of relativistic density functional theory (DFT) calculations. In agreement with experiment, we show that the spin-spiral pl
ane of TbMnO3 can be either the bc- or ab-plane, but not the ac-plane. As for the mechanism of FE polarization, our work reveals that the pure electronic model by Katsura, Nagaosa and Balatsky (KNB) is inadequate in predicting the absolute direction of FE polarization. For the ab-plane spin-spiral state of TbMnO3, the direction of FE polarization predicted by the KNB model is opposite to that predicted by DFT calculations. In determining the magnitude and the absolute direction of FE polarization in spin-spiral states, it is found crucial to consider the displacements of the ions from their ecntrosymmetric positions.
Density functional calculations are performed to investigate the room temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that two Cu dopants are most stable when they are near each other. Compared to bulk GaN:Cu, we find that
magnetization and ferromagnetism in Cu doped NWs is strongly enhanced because the band width of the Cu td band is reduced due to the 1D nature of the NW. The surface passivation is shown to be crucial to sustain the ferromagnetism in GaN:Cu NWs. These findings are in good agreement with experimental observations and indicate that ferromagnetism in this type of systems can be tuned by controlling the size or shape of the host materials.
