相关论文: Vibrational Entropic Stabilization of Layered Chal…
The dynamical properties and mechanical functions of amorphous materials are governed by their microscopic structures, particularly the elasticity of the interaction networks, which is generally complicated by structural heterogeneity. This…
Recent experimental and computational studies of vibrated thin layers of identical spheres have shown transitions to ordered phases similar to those seen in equilibrium systems. Motivated by these results, we carry out simulations of hard…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify…
We use dispersion-corrected density-functional theory to determine the relative energies of competing polytypes of bulk layered hexagonal post-transition-metal chalcogenides, to search for the most stable structures of these potentially…
We examine the effect of vacancies on the phase behavior and structure of systems consisting of hard cubes using event-driven molecular dynamics and Monte Carlo simulations. We find a first-order phase transition between a fluid and a…
Interest in layered two dimensional materials, particularly stacked heterostructures of transition metal dichalcogenides, has led to the need for a better understanding of the structural and electronic changes induced by stacking. Here, we…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning…
Two-dimensional (2D) materials, such as transition metal dichalcogenides (TMDCs) in the 2H or 1T crystal phases, are promising (electro)catalyst candidates due to their high surface to volume ratio and composition of low-cost, abundant…
We study an experimental system of hard granular squares in two dimensions, energized by vibration. The interplay of order in the orientations and positions of anisotropic particles allows for a rich set of phases. We measure the structure…
Chalcogenide materials are an important class of phase change material (PCMs) owing to their employment in digital memory solutions. Chalgogenide materials have applications in phase change random access memory (PCRAM) due to their ability…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
Driving quantum phase transitions in the 3D topological insulators offers pathways to tuning the topological states and their properties. We use DFT-based calculations to systematically investigate topological phase transitions in…
A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
We observe that pressure-induced amorphization of Ga2SeTe2 (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures…
Emergence of topological states in strongly correlated systems, particularly two-dimensional (2D) transition-metal dichalcogenides, offers a platform for manipulating electronic properties in quantum materials. However, a comprehensive…
Configurational entropy can impact crystallization processes, tipping the scales between structures of nearly equal internal energy. Using alloyed single crystals of Gd2PdSi3 in the AlB2-type structure, we explore the formation of complex…