Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural changes.Full potential linearized augmented plane wave methods combined with Hubbar...Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural changes.Full potential linearized augmented plane wave methods combined with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides（PuHx,x=2,2.25,2.5,2.75,3）.The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings.A comparative analysis of the electronic-structure results for a series of PuH x compositions reveals that the lattice contraction results from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms.We find that the size effects are the driving force for the abnormal lattice contraction.展开更多
In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using...In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA ＋ U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young＇s modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson＇s ratio, anisotropic ratio,Kleinman parameters and Lame＇s coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature.展开更多
We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scali...We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as/3-YbA1B4 and the strongly correlated layered cobalt oxide [BiBa0.66K0.3602]CoO2. Using YbRh2Si2 as an example, we demonstrate that the scaling behavior of SIT is violated at the antiferromagnetic phase transition, while both the residual resistivity Po and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects Po and N. To depict the main features of the SIT behavior, we construct a T-B schematic phase diagram of YbRh2Si2. Our calculated SIT for the HF compounds are in good agreement with experimental facts and support our observations.展开更多
The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat...The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.展开更多
The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion （HF） metals, two-dimensional liquids like 3He, compounds with quant...The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion （HF） metals, two-dimensional liquids like 3He, compounds with quantum spin liquids, quasicrystals, and systems with one-dimensional quantum spin liquid. We name these various systems HF compounds, since they exhibit the behavior typical of HF metals. In HF compounds at zero temperature the unique phase transition, dubbed throughout as the fermion condensation quantum phase transition （FCQPT） can occur; this FCQPT creates flat bands which in turn lead to the specific state, known as the fermion condensate. Unlimited increase of the effective mass of quasiparticles signifies FCQPT; these quasiparticles determine the thermodynamic, transport and relaxation properties of HF compounds. Our discussion of numerous salient experimen- tal data within the framework of FCQPT resolves the mystery of the new state of matter. Thus, FCQPT and the fermion condensation can be considered as the universal reason for the non-Fermi liquid behavior observed in various HF compounds. We show analytically and using arguments based completely on the experimental grounds that these systems exhibit universal scaling behavior of their thermodynamic, transport and relaxation properties. Therefore, the quantum physics of different HF compounds is universal, and emerges regardless of the microscopic structure of the compounds. This uniform behavior allows us to view it as the main characteristic of a new state of matter exhibited by HF compounds.展开更多
基金Project supported by the National Natural Science Foundation of China (Grant No. 20971114)
文摘Pu can be loaded with H forming complicated continuous solid solutions and compounds,and causing remarkable electronic and structural changes.Full potential linearized augmented plane wave methods combined with Hubbard parameter U and the spin-orbit effects are employed to investigate the electronic and structural properties of stoichiometric and non-stoichiometric face-centered cubic Pu hydrides（PuHx,x=2,2.25,2.5,2.75,3）.The decreasing trend with increasing x of the calculated lattice parameters is in reasonable agreement with the experimental findings.A comparative analysis of the electronic-structure results for a series of PuH x compositions reveals that the lattice contraction results from the associated effects of the enhanced chemical bonding and the size effects involving the interstitial atoms.We find that the size effects are the driving force for the abnormal lattice contraction.
基金Project supported by the Higher Education Commission of Pakistan(HEC)(20-3959/NRPU/R&D/HEC2014/119)
文摘In this paper, we explored the structural, elastic and mechanical properties of the strongly correlated electron systems, intermetallic Ln-Au（Ln = Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu） in cubic structure,using PF-LAPW method within the density functional theory. Structural properties of these intermetallics were investigated by treating the exchange-correlation potential with the GGA-PBE, GGA-PBEsol and GGA ＋ U. The effectiveness of the U for the structural properties as compared to other methods confirms the strong correlated nature of these compounds and the calculated lattice constants endorse the divalency of Yb. The results demonstrate the stable cubic CsCl structure of these compounds. Bulk modulus, Young＇s modulus, shear modulus, B/G ratio, Cauchy pressure, Poisson＇s ratio, anisotropic ratio,Kleinman parameters and Lame＇s coefficients were studied using the PBEsol to evaluate their importance in various types of engineering applications. The most prominent features of these compounds are their ductility, very high melting points, resistance to corrosion, and anisotropic nature.
文摘We reveal and explain the scaling behavior of the thermopower S/T exhibited by the archetypal heavy-fermion （HF） metal YbRh2Si2 under the application of magnetic field B at temperature T. We show that the same scaling is demonstrated by different HF compounds such as/3-YbA1B4 and the strongly correlated layered cobalt oxide [BiBa0.66K0.3602]CoO2. Using YbRh2Si2 as an example, we demonstrate that the scaling behavior of SIT is violated at the antiferromagnetic phase transition, while both the residual resistivity Po and the density of states, N, experience jumps at the phase transition, causing the thermopower to make two jumps and change its sign. Our elucidation is based on flattening of the single-particle spectrum that profoundly affects Po and N. To depict the main features of the SIT behavior, we construct a T-B schematic phase diagram of YbRh2Si2. Our calculated SIT for the HF compounds are in good agreement with experimental facts and support our observations.
文摘The density functional calculation is performed for centrosymmetric（La–Pm） GaO3 rare earth gallates, using a full potential linear augmented plane wave method with the LSDA and LSDA＋U exchange correlation to treat highly correlated electrons due to the very localized 4f orbitals of rare earth elements, and explore the influence of U = 0.478 Ry on the magnetic phase stability and the densities of states. LSDA＋U calculation shows that the ferromagnetic（FM） state of RGaO3 is energetically more favorable than the anti-ferromagnetic（AFM） one, except for LaGaO3 where the NM state is the lowest in energy. The energy band gaps of RGaO3 are found to be in the range of 3.8–4.0 eV, indicating the semiconductor character with a large gap.
基金Acknowledgements V.R. Shaginyan is supported by the Russian Science Foundation, Grant No. 14-22-00281. A. Z. Msezane thanks the US DOE, Division of Chemical Sciences, Office of Energy Research, and ARO for research support. K. G. Popov is partly supported by RFBR # 14-02-00044. V. A. Khodel thanks the McDonnell Center for the Space Sciences for support.
文摘The aim of this review paper is to expose a new state of matter exhibited by strongly correlated Fermi systems represented by various heavy-fermion （HF） metals, two-dimensional liquids like 3He, compounds with quantum spin liquids, quasicrystals, and systems with one-dimensional quantum spin liquid. We name these various systems HF compounds, since they exhibit the behavior typical of HF metals. In HF compounds at zero temperature the unique phase transition, dubbed throughout as the fermion condensation quantum phase transition （FCQPT） can occur; this FCQPT creates flat bands which in turn lead to the specific state, known as the fermion condensate. Unlimited increase of the effective mass of quasiparticles signifies FCQPT; these quasiparticles determine the thermodynamic, transport and relaxation properties of HF compounds. Our discussion of numerous salient experimen- tal data within the framework of FCQPT resolves the mystery of the new state of matter. Thus, FCQPT and the fermion condensation can be considered as the universal reason for the non-Fermi liquid behavior observed in various HF compounds. We show analytically and using arguments based completely on the experimental grounds that these systems exhibit universal scaling behavior of their thermodynamic, transport and relaxation properties. Therefore, the quantum physics of different HF compounds is universal, and emerges regardless of the microscopic structure of the compounds. This uniform behavior allows us to view it as the main characteristic of a new state of matter exhibited by HF compounds.
