相关论文: Comparison between experiment and calculated band …

We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…

We use spherical neutron polarimetry to determine the ground state magnetic structure of Mn3Sn. We find that Mn3Sn adopts an inverse triangular structure with spins parallel to <100> (Type III) rather than spins parallel to <110> (Type IV).…

We use high resolution angle-resolved photoemission spectroscopy (ARPES) and electronic structure calculations to study the electronic properties of rare-earth monoantimonides RSb (R = Y, Ce, Gd, Dy, Ho, Tm, Lu). The experimentally measured…

Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…

PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…

We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…

By means of density functional theory the electronic structure of the MgB2 superconductor was characterised and compared with that of the related iso-structural systems: AlB2, ZrB2, NbB2, and TaB2. Using the full-potential linearized…

The superconductivity in the rare-earth transition metal ternary borides $R$RuB$_2$ (where $R$ = Lu and Y) has been investigated using muon-spin rotation and relaxation. Measurements made in zero-field suggest that time-reversal symmetry is…

Lanthanide (Ln) based systems in the ZrSiS-type nodal-line semimetals have been subjects of research investigations as grounds for studying the interplay of topology with possible magnetic ordering and electronic correlations that may…

We investigate the electronic structure of EuFe$_{2}$As$_{2}$ using optical spectroscopy and first-principles calculations. At low temperature we observe the evolution of \textit{two} gap-like features, one having a BCS mean-field behavior…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

Given renewed interest in the electronic properties of semimetallic compounds with varying degrees of spin orbit coupling we have grown single crystals of SrAgSb and SrAuSb, measured their temperature and field dependent electrical…

The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…

We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…

Weyl semimetals are well known for their anomalous transport effects caused by a large fictitious magnetic field generated by the non-zero Berry curvature. We performed the analysis of the electrical transport measurements of the magnetic…

Diamond and Silicon Carbide (SiC) are promising wide band-gap semiconductors for power electronics, SiC being more mature especially in term of large wafer size (that has reached 200 mm quite recently). Nitrogen impurities are often used in…

Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…

Energy band structure of the discovered ternary perovskite-like compound ZnCNi3 reported by Park et al (2004) as a non-superconducting paramagnetic metal was investigated using the FLMTO-GGA method. The electronic bands, density of states,…

An oversight of some previous density functional calculations of the band gaps of wurtzite and cubic InN and of wurtzite GaN by Rinke et al. [Appl. Phys. Lett. 89,161919, 2006] led to an inaccurate and misleading statement relative to…

We study characteristic electronic structures in an extended martini lattice model and propose its materialization in $\pi$-electron networks constructed by designated chemisorption on graphene and silicene. By investigating the minimal…