Related papers: Linking quantum mechanical features to structural …
Temperature dependent electrical resistivity, crystal structure and heat capacity measurements reveal a resistivity drop and metal to semiconductor transition corresponding to first order structural phase transition near 400 K in Ca3Co4O9.…
We investigate the dynamic behavior of lattices with disorder introduced through non-local network connections. Inspired by the Watts-Strogatz small-world model, we employ a single parameter to determine the probability of local connections…
Disorder and localization have dramatic influence on the topological properties of a quantum system. While strong disorder can close the band gap thus depriving topological materials of topological features, disorder may also induce…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
Defects in a material can significantly tune properties and enhance utility. Hybrid functionals like HSE06 are often used to describe solids with such defects. However, geometry optimization (including accounting for effects such as…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
High-entropy oxides (HEOs) are a promising class of multicomponent ceramics with tunable structural and electronic properties. In this study, we investigate the local electronic structure of rare-earth HEOs in the (Ce, Sm, Pr, La, Y)O2…
The intrinsic incommensurate charge density wave in metal-organic frameworks has remained elusive due to the lack of direct evidence linking atomic-scale structural modulation to macroscopic electronic properties. Using high-quality…
We study quantum phase coherence and weak localization (WL) in disordered metals with restricted back-scattering and phenomenologically formulate a large class of unconventional transport mechanisms as modified diffusion processes not…
Due to the intertwining between electronic nematic and elastic degrees of freedom, lattice defects and structural inhomogeneities commonly found in crystals can have a significant impact on the electronic properties of nematic materials.…
The role of layer disorder is important in establishing the topological phases of MoTe${_2}$. A rich tapestry of atomic ordering influences the structural phase transitions (SPTs), but there is little understanding of the mechanistic…
Strain engineering has attracted significant attention in recent years due to its capability in tuning lattice and electronic structures of quantum materials. Using moderate uniaxial compressive strain, we induce structural phase separation…
We used X-ray/neutron diffraction to determine the low temperature (LT) structure of IrTe2. A structural modulation was observed with a wavevector of k =(1/5, 0, 1/5) below Ts?285 K, accompanied by a structural transition from a trigonal to…
Individual phases are commonly considered as the building blocks of materials. However, the accurate theoretical prediction of properties of individual phases remains elusive. The top-down approach by decoding genomic building blocks of…
Selective optical excitation of a substrate lattice can drive phase changes across hetero-interfaces. This phenomenon is a non-equilibrium analogue of static strain control in heterostructures and may lead to new applications in optically…
We propose a unified mathematical framework for classifying phases of matter. The framework is based on different types of combinatorial structures with a notion of locality called lattices. A tensor lattice is a local prescription that…
We consider two-dimensional systems of point particles located on rectangular lattices and interacting via pairwise potentials. The goal of this paper is to investigate the phase transitions (and their nature) at fixed density for the…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…
In the scenario of Landau phase transition theory in condensed matter physics, any thermal dynamic phase transition must be subject to some kind of broken symmetries, that are relative to its spin, charge, orbital and lattice. Here we…
The phase structure of 2-dimensional topological insulators under a sufficiently strong electron-electron interaction is investigated. The effective theory is constructed by extending the idea of the Kane-Mele model on the graphenelike…