相关论文: On the unusual behavior of nitride compounds
Pairing of $\pi$ electronic state structures with functional or metallic atoms makes them possible to engineer physical and chemical properties. Herein, we predict the reorientation of magnetization of Co on hexagonal BN (h-BN) and graphene…
Band structure determines the motion of electrons in a solid, giving rise to exotic phenomena when properly engineered. Drawing an analogy between electrons and photons, artificially designed optical lattices indicate the possibility of a…
Intermediate valence compounds containing rare earth or actinide ions are archetypal systems for the investigation of strong electron correlations. Their effective electron masses of 10 to 50 times the free electron mass result from a…
The bonding properties of tilt boundary in poly-silicon and the effect of interstitial impurities are investigated by first-principles. In order to obtain thorough information on the nature of chemical bondings in these solid systems, an…
The electronic structure of the corundum-type transition-metal oxides V2O3 and Ti2O3 is studied by means of the augmented spherical wave method, based on density-functional theory and the local density approximation. Comparing the results…
Contrary to the conventional empirical law, band gap of dilute nitride semiconductors decreases with nitrogen concentration. In spite of a number of investigations, origin of this "large band gap bowing", is still under debate. In order to…
Controlling magnetism of transition metal atoms by pairing with $\pi$ electronic states of graphene is intriguing. Herein, through first - principle computation we explore the possibility of switching magnetization by forming the…
Transition metal oxides with a wide variety of electronic and magnetic properties offer an extraordinary possibility to be a platform for developing future electronics based on unconventional quantum phenomena, for instance, the topology.…
High-pressure superconductivity in the bilayer nickelate La$_3$Ni$_2$O$_7$, with a transition temperature approaching 80 K, has stimulated intense debate regarding its microscopic origin. Although an $s_{\pm}$ gap symmetry has been widely…
Both the basic electronic structure of tetraborides, and the changes across the lanthanide series in $R$B$_4$ ($R$ = rare earth) compounds, are studied using the correlated band theory LDA+U method in the all-electron Full Potential Local…
We study the dependence of the electronic structure of iron pnictides on the angle formed by the arsenic-iron bonds. Within a Slater-Koster tight binding model which captures the correct symmetry properties of the bands, we show that the…
The normal-state transport properties of superconducting infinite-layer nickelates are investigated within an interacting three-orbital model. It includes effective Ni-$d_{z^2}$, Ni-$d_{x^2-y^2}$ bands as well as the self-doping band degree…
In order to gain advanced understanding of the kinetics and dynamics of C, N, and O reacting with a solid surface, it is necessary to consider the reaction from the perspectives of bond formation, bond dissociation, bond relaxation, bond…
Basal-plane dislocations (BPDs) pose a great challenge to the reliability of bipolar power devices based on the 4H silicon carbide (4H-SiC). It is well established that heavy nitrogen (N) doping promotes the conversion of BPDs to threading…
Superconductivity is one of the most intriguing properties of matter described by an attractive interaction that bounds electrons into Cooper pairs. To date, the highest critical temperature at ambient conditions is achieved in copper…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
Tetrahedral interactions describe the behaviour of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique…
Twisted bilayer graphene (TBG) has taken the spotlight in the condensed matter community since the discovery of correlated phases at the so-called magic angle. Interestingly, the role of a substrate on the electronic properties of TBG has…
Nitrogen-vacancy (NV) centers in diamond have been successfully coupled to various optical structures to enhance their radiation by the Purcell effect. The participation of many NV centers in these studies may naturally lead to cooperative…
In van der Waals heterostructures, the relative alignment of bands between layers, and the resulting band hybridisation, are key factors in determining a range of electronic properties. This work examines these effects for heterostructures…