相关论文: Linking quantum mechanical features to structural …
Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic…
We study the statistical properties of a single free quantum particle evolving coherently on a discrete lattice in ${\rm d}$ spatial dimensions where every lattice site is additionally subject to continuous measurement of the occupation…
Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…
We developed a lattice dynamical theory of an atomically-thin compressional piezoelectric resonator. Acoustic and optical dynamic displacement response functions are derived and account for frequency-dependent electromechanical coupling.…
High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe…
WTe$_2$ is a multifunctional quantum material exhibiting numerous emergent phases in which tuning of the carrier density plays an important role. Here we demonstrate two non-monotonic changes in the electronic structure of WTe$_2$ upon…
We consider a deformation of 3D lattice gauge theory in the canonical picture, first classically, based on the Heisenberg double of $\operatorname{SU}(2)$, then at the quantum level. We show that classical spinors can be used to define a…
Recently it has been discovered that lanthanum, yttrium, and other metal hydride films show dramatic changes in the optical properties at the metal-insulator transition. Such changes on a high energy scale suggest the electronic structure…
Single layer (SL) two-dimensional transition metal dichalcogenides (TMDs), such as MoS2, ReS2, WSe2, and MoTe2 have now become the focus of intensive fundamental and applied researches due to their intriguing and tunable physical…
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…
In this work, a novel hierarchical mechanical metamaterial is proposed that is composed of re-entrant truss-lattice elements. It is shown that this system can deform very differently and can exhibit a versatile extent of the auxetic…
A fully self-consistent density-functional theory (DFT) with improved functionals is used to provide a comprehensive account of structural, electronic, and optical properties of C$_{3}$N$_{4}$ polymorphs. Using our recently developed van…
We investigate the phase structure and the equation of state (EoS) for dense two-color QCD (QC$_2$D) at low temperature ($T = 40$ MeV, $32^4$ lattice) for the purpose of extending our previous works~\cite{Iida:2019rah, Iida:2022hyy} at…
Inverse design of inorganic crystals, in which structures are generated to satisfy a target property while preserving diversity and physical plausibility, remains more demanding than ab initio generation, as property conditioning can…
In this paper we develop new techniques for revealing geometrical structures in phase space that are valid for aperiodically time dependent dynamical systems, which we refer to as Lagrangian descriptors. These quantities are based on the…
In this work we propose Support Vector Machine classification algorithms to classify onedimensional crystal lattice waves from locally sampled data. Different learning datasets of particle displacements, momenta and energy density values…
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized phase,…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
Photo-induced phase transitions have been intensively studied owing to the ability to control a material of interest in the ultrafast manner, which can induce exotic phases unable to be attained at equilibrium. However, the key mechanisms…
Structural phase transition can occur due to complex mechanisms other than simple dynamical instability, especially when the parent and daughter structure is of low dimension. This article reports such an inversion symmetry-breaking…