The generalization of the Local Density Approximation (LDA) method for the systems with strong Coulomb correlations is presented which gives a correct description of the Mott insulators. The LDA+U method is based on the model hamiltonian approach and allows to take into account the non-sphericity of the Coulomb and exchange interactions. parameters. Orbital-dependent LDA+U potential gives correct orbital polarization and corresponding Jahn-Teller distortion. To calculate the spectra of the strongly correlated systems the impurity Anderson model should be solved with a many-electron trial wave function. All parameters of the many-electron hamiltonian are taken from LDA+U calculations. The method was applied to NiO and has shown good agreement with experimental photoemission spectra and with the oxygen Kα X-ray emission spectrum.

http://absimage.aps.org/image/MAR06/MWS_MAR06-2005-007233.pdf

First-principles calculations of electronic structure and spectra of strongly correlated systems: the LDA+U method

Exploration of new superconductors and functional materials, and fabrication of superconducting tapes and wires of iron pnictides

The possibility of superconductivity in tetragonal FeS has attracted considerable interest because of its similarities to the FeSe superconductor. However, all efforts made to pursue superconductivity in tetragonal FeS have failed so far, and it remains controversial whether tetragonal FeS is metallic or semiconducting. Here we report the observation of superconductivity at 5 K in tetragonal FeS that is synthesized by the hydrothermal reaction of iron powder with sulfide solution. The obtained samples are highly crystalline and less air-sensitive, in contrast to those reported in the literature, which are meta-stable and air-sensitive. Magnetic and electrical properties measurements show that the samples behave as a paramagnetic metal in the normal state and exhibit superconductivity below 5 K. The high crystallinity and the stoichiometry of the samples play important roles in the observation of superconductivity. The present results demonstrate that tetragonal FeS is a promising new platform to realize h...

Observation of Superconductivity in Tetragonal FeS

In spintronics, two-dimensional van der Waals crystals constitute a most promising material class for long-distance spin transport or effective spin manipulation at room temperature. To realize all-vdW-material–based spintronic devices, however, vdW materials with itinerant ferromagnetism at room temperature are needed for spin current generation and thereby serve as an effective spin source. We report theoretical design and experimental realization of a iron-based vdW material, Fe4GeTe2, showing a nearly room temperature ferromagnetic order, together with a large magnetization and high conductivity. These properties are well retained even in cleaved crystals down to seven layers, with notable improvement in perpendicular magnetic anisotropy. Our findings highlight Fe4GeTe2 and its nanometer-thick crystals as a promising candidate for spin source operation at nearly room temperature and hold promise to further increase Tc in vdW ferromagnets by theory-guided material discovery.

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Nearly room temperature ferromagnetism in a magnetic metal-rich van der Waals metal.

Searching for heavy fermion (HF) states in non–f-electron systems becomes an interesting issue, especially in the presence of magnetism, and can help explain the physics of complex compounds. Using angle-resolved photoemission spectroscopy, scanning tunneling microscopy, physical properties measurements, and the first-principles calculations, we observe the HF state in a 3d-electron van der Waals ferromagnet, Fe 3 GeTe 2 . Upon entering the ferromagnetic state, a massive spectral weight transfer occurs, which results from the exchange splitting. Meanwhile, the Fermi surface volume and effective electron mass are both enhanced. When the temperature drops below a characteristic temperature T *, heavy electrons gradually emerge with further enhanced effective electron mass. The coexistence of ferromagnetism and HF state can be well interpreted by the dual properties (itinerant and localized) of 3d electrons. This work expands the limit of ferromagnetic HF materials from f- to d-electron systems and illustrates the positive correlation between ferromagnetism and HF state in the 3d-electron material, which is quite different from the f-electron systems.

Emergence of Kondo lattice behavior in a van der Waals itinerant ferromagnet, Fe3GeTe2

The ubiquitous coexistence of majority insulating 245 phases and minority superconducting (SC) phases in AxFe2–ySe2 (A = K, Cs, Rb, Tl/Rb, Tl/K) formed by high-temperature routes makes pure SC phases highly desirable for studying the intrinsic properties of this SC family. Here we report that there are at least two pure SC phases, KxFe2Se2(NH3)y (x ≈ 0.3 and 0.6), determined mainly by potassium concentration in the K-intercalated iron selenides formed via the liquid ammonia route. K0.3Fe2Se2(NH3)0.47 corresponds to the 44 K phase with lattice constant c = 15.56(1) A and K0.6Fe2Se2(NH3)0.37 to the 30 K phase with c = 14.84(1) A. With higher potassium doping, the 44 K phase can be converted into the 30 K phase. NH3 has little, if any, effect on superconductivity. Thus, the conclusions should apply to both K0.3Fe2Se2 and K0.6Fe2Se2 SC phases. K0.3Fe2Se2(NH3)0.47 and K0.6Fe2Se2(NH3)0.37 stand out among known superconductors as their structures are stable only at particular potassium doping levels, and hence t...

/pdf/superconducting-phases-in-potassium-intercalated-iron-4a2e8nnfeh.pdf

Superconducting phases in potassium-intercalated iron selenides.

Two new layered oxyselenides, Ba2MO2Ag2Se2 (M = Co, Mn), have been successfully synthesized via solid-state reaction. It is found that these two compounds, consisting of the infinite MO2 square planes and antifluorite-type Ag2Se2 layers separated by barium, possess new structural features while keeping I4/mmm symmetry. A detailed calculation on the discrete coordination of transition metals by oxygen in the two compounds and Ba2ZnO2Ag2Se2 revealed quite different energy landscapes. The calculated results indicate that the manganese compound favors adoption of the I4/mmm space group, while the cobalt compound could be at the boundary of the transition between the I4/mmm and Cmca phases. In Ba2CoO2Ag2Se2, the coexistence of a large barium ion and a Ag2Se2 layer expands the oxide layer significantly and results in the largest Co–O bond length in the square-planar sheet ever reported. Ba2CoO2Ag2Se2 is near-stoichiometric, whereas Ba2MnO2Ag2Se2 contains 7% silver vacancies, which is explained by the mixed vale...

Structures and Physical Properties of Layered Oxyselenides Ba2MO2Ag2Se2 (M = Co, Mn)

Our recent progress on the preparation of a series of new FeSe-based superconductors and the clarification of SC phases in potassium-intercalated iron selenides are reviewed here. By the liquid ammonia method, metals Li, Na, Ca, Sr, Ba, Eu, and Yb are intercalated in between FeSe layers and form superconductors with transition temperatures of 30 K~46 K, which cannot be obtained by high-temperature routes. In the potassium-intercalated iron selenides, we demonstrate that at least two SC phases exist, KxFe2Se2(NH3)y (x ≈ 0.3 and 0.6), determined mainly by the concentration of potassium. NH3 has little, if any, effect on superconductivity, but plays an important role in stabilizing the structures. All these results provide a new starting point for studying the intrinsic properties of this family of superconductors, especially for their particular electronic structures.

https://iopscience.iop.org/article/10.1088/1674-1056/22/8/087412/pdf

Exploring FeSe-based superconductors by liquid ammonia method

From a series of KxFe2Se2(NH3)y (x = 0.1—1.0) samples prepared by intercalation of K into β-FeSe in liquid NH3, K0.3Fe2Se2(NH3)0.47 and K0.6Fe2Se2(NH3)0.37 are obtained as pure phases of the 44 K and 30 K superconducting systems, respectively.

Superconducting Phases in Potassium-Intercalated Iron Selenides.

The ubiquitous coexistence of majority insulating 245 phases and minority superconducting (SC) phases in AxFe2-ySe2 (A = K, Cs, Rb, Tl/Rb, Tl/K) formed by high-temperature routes makes pure SC phases highly desirable for studying the intrinsic properties of this SC family. Here we report that there are at least two pure SC phases, KxFe2Se2(NH3)y (x ~ 0.3 and 0.6), determined mainly by potassium concentration in the K-intercalated iron selenides formed via the liquid ammonia route. K0.3Fe2Se2(NH3)0.47 corresponds to the 44 K phase with lattice constant c = 15.56(1) angstroms and K0.6Fe2Se2(NH3)0.37 to the 30 K phase with c = 14.84(1) angstroms. With higher potassium doping, the 44 K phase can be converted into the 30 K phase. NH3 has little, if any, effect on superconductivity. Thus, the conclusions should apply to both K0.3Fe2Se2 and K0.6Fe2Se2 SC phases. K0.3Fe2Se2(NH3)0.47 and K0.6Fe2Se2(NH3)0.37 stand out among known superconductors as their structures are stable only at particular potassium doping levels, and hence the variation of Tc with doping is not dome-like.

Shijie Shen

Papers

Superconducting phases in potassium-intercalated iron selenides.

Structures and Physical Properties of Layered Oxyselenides Ba2MO2Ag2Se2 (M = Co, Mn)

Exploring FeSe-based superconductors by liquid ammonia method

Superconducting Phases in Potassium-Intercalated Iron Selenides.

Superconducting Phases in Potassium-Intercalated Iron Selenides