相关论文: Charge-transfer effect on local lattice distortion…
Force fields uniquely assign interatomic forces for a given set of atomic coordinates. The underlying assumption is that electrons are in their quantum-mechanical ground state or in thermal equilibrium. However, there is an abundance of…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
Charge density wave (CDW) resulted from a small distortion in the lattice is able to create new orders beyond the original lattice. In 2H-NbSe2, one of the layered transition metal dichalcogenides (TMD), the 3x3 charge order appears in…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
The natural van der Waals heterostructure 4H$_b$-TaS$_2$ composed of alternating 1T- and 1H-TaS$_2$ layers serves as a platform for investigating the electronic correlations and layer-dependent properties of novel quantum materials. The…
Using interlayer interaction to control functional heterostructures with atomic-scale designs has become one of the most effective interface-engineering strategies nowadays. Here, we demonstrate the effect of a crystalline LaFeO3 buffer…
In complex oxide materials, changes in electronic properties are often associated with changes in crystal structure, raising the question of the relative roles of the electronic and lattice effects in driving the metal-insulator transition.…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
As a minimal model to study charge transfer effects in a transition metal (TM) and Oxygen (OX) chain, we consider a one-dimensional chain with spinless fermion with an alternating motif of site-pairs with nearest neighbor (NN) repulsion $U$…
A measurement of inclusive charged particle distributions in deep inelastic $ep$ scattering for $\gamma^* p$ centre-of-mass energies $75< W < 175$~GeV and momentum transfer squared $10< Q^2 < 160$~GeV$^2$ from the ZEUS detector at HERA is…
We propose a charge crystal model that captures all the essential physics of the high temperature superconductivity (HTS) in the long wavelength limit. Based on the recent transport and the far-infrared (far-IR) experiments, we argue that…
A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…
Interesting emergent behavior in quantum materials arises when the interaction of electrons with the lattice leads to partial localization and ordering of charge at low temperatures. The triangular lattice of some transition metal…
Multi-principal element alloys (MPEAs) continue to garner interest as structural and plasma-facing materials due to their structure stability and increased resistance to radiation damage. Despite sensitivity of mechanical behavior to…
We present a general theory of liquid crystals under inhomogeneous electric field in a Ginzburg-Landau scheme. The molecular orientation can be deformed by electric field when the dielectric tensor is orientation-dependent. We then…
High-entropy alloys (HEAs) stand out between multi-component alloys due to their attractive microstructures and mechanical properties. In this investigation, molecular dynamics (MD) simulation and machine learning were used to ascertain the…
The possibility of solid solution formation in high entropy alloys (HEAs) has been calculated for alloys with four to seven elements, using a rule previously reported. Thirty elements were included: transition elements of the fourth, fifth…
We investigate the dispersion of the charge carrier plasmon in the three prototypical charge-density wave bearing transition-metal dichalcogenides 2H-TaSe2, 2H-TaS2 and 2H-NbSe2 employing electron energy-loss spectroscopy. For all three…
We demonstrate that the charge distributions in Hubbard-model representations of transition metal oxide heterojucntions can be described by a Thomas-Fermi theory in which the energy is approximated as the sum of the electrostatic energy and…
A simple analytic model of point-ion electrostatics has been previously proposed in which the magnitude of the net charge q_i on each atom in an ordered or random alloy depends linearly on the number N_i^(1) of unlike neighbors in its first…