相关论文: Expression and interactions of stereo-chemically a…
The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically…
In this paper a comparative structural, dielectric and magnetic study of two langasite compounds Ba$_3$TeCo$_3$P$_2$O$_{14}$ (absence of lone pair) and Pb$_3$TeCo$_3$P$_2$O$_{14}$ (Pb$^{2+}$ 6$s^2$ lone pair) have been carried out to…
The lone-pair s states of germanium, tin, and lead underlie many of the unconventional properties of the inorganic metal halide perovskites. Dynamic stereochemical expression of the lone pairs is well established for perovskites based on…
The influence of the atomic-scale inhomogeneities of the pairing interaction strength on the superconducting order parameter and the conductance spectra measurable by STM is studied in the framework of weak-coupling BCS-like theory for…
Mixed-anion compounds, which incorporate multiple types of anions into materials, displays tailored crystal structures and physical/chemical properties, garnering immense interests in various applications such as batteries, catalysis,…
The primary mechanism governing the emergence of near-room-temperature superconductivity in superhydrides is widely accepted to be the electron-phonon interaction. If so, the temperature dependent resistance, R(T), in these materials should…
Analyzing the exchange energy of two conduction electrons in a crystal we find that the exchange energy may be negative and, thus, a singlet state may be favorable. A full overlap in real space of wave functions of two conduction electrons…
A key question in high temperature iron-based superconductivity is the mechanism by which the paired electrons minimize their strong mutual Coulomb repulsion. While electronically paired superconductors generally avoid the Coulomb…
The key ingredients in any superconductor are the Cooper pairs, in which two electrons combine to form a composite boson. In all conventional superconductors the pairing strength alone sets the majority of the physical properties including…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Reducing thermal conductivity ($\kappa$) is an efficient way to boost the thermoelectric performance to achieve direct solid-state conversion to electrical power from thermal energy, which has lots of valuable applications in reusing waste…
The study of mechanisms for enhancing superconductivity has been a central topic in condensed matter physics due to the combination of fundamental and technological interests. One promising route is to exploit non-equilibrium effects in the…
The precise nature of chemical-bonding interactions in amorphous, and crystalline, chalcogenides is still unclear due to the complexity arising from the delocalization of bonding, and non-bonding, electrons. Although an increasing degree of…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
We show that an interacting electronic system with a single ordinary or extended Van Hove point, which crosses the Fermi energy, is unstable against triplet superconductivity. The pairing mechanism is unconventional. There is no Cooper…
The electronic, thermal and optical properties of a monolayer BeO with Boron (B) and Nitrogen (N) co-dopant atoms are studied by means of a density functional theory computation. Our calculations reveal that BeO with BN-codopant atoms can…
In a superconductor electrons form pairs despite the Coulomb repulsion as a result of an effective attractive interaction mediated by, for example phonons. In the present paper DeGennes' description of the dynamically screened Coulomb…
The nature of the effective interaction responsible for pairing in the high-temperature superconducting cuprates remains unsettled. This question has been studied extensively using the simplified single-band Hubbard model, which does not…
We examine the temperature dependence of thermopower in the single band Hubbard model using dynamical mean-field theory. The strong Coulomb interaction brings about the coherent-to-incoherent crossover as temperature increases. As a result,…
The mutual interaction between Cooper pairs is proposed as a mechanism for the superconducting state. Above $T_c$, pre-existing but fluctuating Cooper pairs give rise to the unconventional {\it pseudogap} (PG) state, well-characterized by…