2021年10月15日 · The superconducting compound YRu 2 P 2 has been studied in detail for the first time by performing first-principles calculations on its structural adjustment, band gap, optical response, mechanical, and thermodynamic properties. All computations are performed using the CASTEP code, which employs DFT and the PBE-GGA exchange–correlation ...

2024年9月3日 · We performed a detailed study of the intrinsic electronic structure of YRu 2 Si 2 employing angle-resolved photoemission spectroscopy (ARPES) and density-functional theory (DFT) based first-principles calculations. Electrical and magnetic measurements were conducted on well-oriented high-quality single crystals.

2018年4月23日 · Here, we report a Laves phase intermetallic bulk catalyst, YRu 2, which has higher electron density on Ru. This is derived from large electron transfer from Y to Ru, which is first confirmed by X-ray absorption fine structure measurements and theoretical calculations.

YRu2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Ru atoms. There are a spread of Y–Ru bond distances ranging …

在这里，我们报道了Laves相金属间本体催化剂YRu 2，它在Ru上具有更高的电子密度。 这源于从Y到Ru的大量电子转移，这首先通过X射线吸收精细结构测量和理论计算得到证实。

2015年2月18日 · Heat treatment at 1200 °C gave the phases: (Ru), ~YRu 2, ~YNi 2, ~YNi 3, ~YNi 4, ~YNi 5 and (Y). The higher formation temperature of ~YNi 2 in the ternary was seen in both the liquidus projection and the isothermal section at 1200 °C and is due to the stabilization by Ru.

Explore the Frank-Kasper phase, Friauf-Laves phase crystalline lattice structure of YRu2 with lattice parameters, 3d interactive image of unit cell, cif file, lattice constants & more.

YRu 2 P 2的结构、电子、光学和热力学性质使用 CASTEP（剑桥串行总能量包）代码从理论上研究超导体，该代码利用超软赝势 USP 平面波和广义梯度近似 (GGA) 的 Perdew Burke Ernzerhof (PBE) 交换相关函数。

2023年4月16日 · Here, we report the experimental observation of flat bands in a weakly-correlated system YRu2Si2 employing angle-resolved photoemission spectroscopy (ARPES) which is supported by first-principles...

We performed a detailed study of the intrinsic electronic structure of YRu 2 Si 2 employing angle-resolved photoemission spectroscopy (ARPES) and density-functional theory (DFT) based first-principles calculations. Electrical and magnetic measurements were conducted on well-oriented high-quality single crystals.