相关论文: Pressure-stabilized Planar N4-ring and Bonding Pro…

Using x-ray and neutron scattering, we have studied the structural and magnetic properties of the single-layer manganite La{1-x}Sr{1+x}MnO4 (0 < x < 0.7). Single crystals were grown by the traveling-solvent floating-zone method at 18 La/Sr…

The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide Mg$_2$Si, other compounds, including MgSi$_2$, Mg$_4$Si$_7$, Mg$_5$Si$_6$, MgSi, and Mg$_9$Si$_5$, have also…

Manganese metallocenes larger than the experimentally produced sandwiched MnBz$_2$ compound are studied using several density functional theory methods. First, we show that the lowest energy structures have Mn clusters surrounded by benzene…

We investigate the magnetic structure of Mn3-xFexSn2 using neutron powder diffraction experiments and electronic structure calculations. These alloys crystallize in the orthorhombic Ni3Sn2 type of structure (Pnma) and comprise two…

Through machine learning force field accelerated structure search combined with first-principles calculations, we have studied the structures of new C-N compounds with different stoichiometric ratios, and found twelve new superhard C-N…

Using modern crystal structure prediction program (CALYPSO), we searched many experimentally synthesizable low-energy structures with perfect or nearly perfect easy-axis magnetocrystalline anisotropy energy (MAE) in manganese nitride,…

Two-dimensional (2D) magnetic materials have attracted tremendous research interest because of the promising application in the next-generation microelectronic devices. Here, by the first-principles calculations, we propose a…

The low-pressure stabilization of superconducting hydrides with high critical temperatures ($T_c$s) remains a significant challenge, and experimentally verified superconducting hydrides are generally constrained to a limited number of…

Bulk single crystals of manganese arsenide (MnAs) were grown from melt at 1 GPa and 1100 {\deg}C by using a cubic-anvil, high-pressure, and high-temperature technique. The as-grown black colored crystals extracted from solidified lump…

A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the $d$…

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La$_5$Ni$_3$O$_{11}$ with hybrid single-layer and bilayer stacking showed superconductivity under high…

We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…

Bulk composites using powder blends of Mn and Bi with equal atomic ratios are consolidated and severely deformed by high-pressure torsion (HPT). Subsequent annealing treatments lead to the formation of the ferromagnetic and rare-earth free…

As a sister compound and isostructural of MnBi2Te4, the high quality MnSb2Te4 single crystals are grown via solid-state reaction where prolonged annealing and narrow temperature window play critical roles on account of its thermal…

We investigate a series of manganese oxides, the La0.225Pr0.4(Ca1-xSrx)0.375MnO3 system. The x = 0 sample is a prototype compound for the study of phase separation in manganites, where ferromagnetic and charge ordered antiferromagnetic…

The effect of high pressure (0 - 8 GPa) on the magnetic structure of polycrystalline samples of La0.5Ca0.5-xSrxMnO3 (0.1 -< x -< 0.4) manganites at 5 K is investigated using neutron diffraction technique. Application of pressure is found to…

Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure…

The ternary semiconductor AgInTe$_2$ is a thermoelectric material with chalcopyrite-type structure that transforms reversibly into a rocksalt-type structure under high pressure. Nuclear magnetic resonance (NMR) is considered to provide…

The magnetic van der Waals crystals MnBi2Te4/(Bi2Te3)n have drawn significant attention due to their rich topological properties and the tunability by external magnetic field. Although the MnBi2Te4/(Bi2Te3)n family have been intensively…

Using first-principles electronic structure calculations based on density functional theory (DFT), we investigate the structural, electronic and magnetic properties of the layered ternary manganese tellurides: AMnTe2 (A = K, Rb, and Cs).…