2018年7月23日 · We investigate the electronic structure of monolayer 1T-NbSe 2 by means of density-functional theory (DFT) with semilocal and hybrid functionals as well as many-body perturbation theory employing the GW approximation.

2024年2月3日 · Here, we demonstrate the realization of quasi-1D Kondo lattice behavior in a monolayer van der Waals crystal NbSe2, that is driven into a stripe phase via Se-deficient line defects.

2021年11月19日 · By combining our spectroscopic data with Hubbard-corrected density functional theory (DFT) calculations, we show that the gap is of charge transfer nature. The localized upper Hubbard band (UHB) is located above the valence band maximum (VBM) and the lower Hubbard band (LHB) is found to merge with the valence band.

2024年12月1日 · In the current study, we studied the electronic structure and optical properties of NbSe 2 through density functional theory (DFT). A standard nonlinear saturable absorption test was conducted on NbSe 2, demonstrating its excellent …

2024年11月28日 · 密度泛函理论计算表明，在VSe2/NbSe2 中存在磁性间隙V原子，它们在形成CDW相和在VSe2中观察到的Kondo晶格中起关键作用。 从共振峰的磁场和温度依赖性两方面验证了近藤起源，得出近藤温度为~ 44 K。 此外，单层VSe2上打开了超导邻近隙，其形状偏离了单带BCS超导体的功能，但通过模型计算再现了重电子参与配对凝聚的情况。 引言节选. 近藤晶格起源于局部磁矩和传导电子的周期性阵列之间的杂化，导致局部磁矩的限制和伴随的低能电子有效 …

2023年4月15日 · In NbSe2, phonon–magnon scattering does not have a high contribution to thermal conductivity. With the inclusion of phonon–magnon diffusion, out-of-plane thermal conductivity was reduced by 8% and in-plane thermal conductivity was …

2020年10月5日 · Motivated by this recent discovery, we use density-functional theory (DFT) calculations to quantitatively address the superconducting properties of bulk and monolayer NbSe 2. We demonstrate that NbSe 2 is close to a ferromagnetic instability, and analyze our results in the context of experimental measurements of the spin susceptibility in NbSe 2 .

2016年9月16日 · In this work, we report first-principles density functional theory (DFT) results which provide a comprehensive description of the electronic structure of this system, bring some light into the long-debated mechanism of the CDW, report in depth calculations of the DOS near the Fermi level to discuss the surprising quasi-band gap feature reported ...

2024年7月6日 · The density functional theory (DFT) has been used to study the band structure of NbSe2. Although the bulk band structure confirmed metallic behavior, the same of mono-layers of NbSe2 within the GGA+U framework showed a band gap of 1.17 eV. The article addresses the anisotropy in the electronic and magneto-transport of 2D superconductor NbSe2.

2022年8月8日 · Our results show that N 2 can be efficiently reduced to NH 3 on a pristine zigzag edge via the enzymatic pathway with an overpotential of 0.45 V. Electronic structure analysis demonstrates that the N 2 molecule is activated by the back-donation mechanism.