Unique Omnidirectional Negative Poisson’s Ratio in δ-Phase Carbon Monochalcogenides
Minglei Sun,Udo Schwingenschlögl +1 more
TLDR
In this article, a two-dimensional δ-phase carbon monochalcoated carbon dioxide (CMCO) was proposed for nanomechanical applications using first-principles calculations.Abstract:
Auxetic materials (negative Poisson’s ratio) are of exceptional importance for nanomechanical applications. Using first-principles calculations, we propose two-dimensional δ-phase carbon monochalco...read more
Citations
More filters
Journal ArticleDOI
Predictive Study of the Rare Earth Double Perovskite Oxide Ba2ErReO6 and the Influence of the Hubbard Parameter U on its Half-Metallicity
TL;DR: In this paper, a theoretical analysis of the double perovskite compound Ba2ErReO6 based on rare earths Er was carried out using the full-potential linearized augmented plane-wave method (FP-LAPW).
Journal ArticleDOI
The Thermal and Electronic Properties of the Lateral Janus MoSSe/WSSe Heterostructure
Zhongliang Ernest Shen,Kai-Xin Ren,Ruxin Zheng,Zhaoming Huang,Zhen Cui,Zijun Zheng,Li Li Wang +6 more
TL;DR: In this article , the thermal stability and the semiconductor characteristics with the type-II band structure to separate the photogenerated charges of such Janus MoSSe/WSSe heterostructure are presented, which suggests the potential application of acting as a photocatalyst for water splitting.
Journal ArticleDOI
New auxetic materials with stretch-dominant architecture using simple trusses
TL;DR: In this article , a novel concept to design auxetic stretch-dominated structures is presented, and three example structures are analyzed in detail, to demonstrate the tunability and extensive range of positive and negative Poisson's ratio for these structures.
Journal ArticleDOI
Theoretical investigation of group-IV binary compounds in the P4/ncc phase
TL;DR: In this paper, three direct and two indirect semiconductor materials together with one metallic material for group-IV binary compounds in the P4/ncc phase were investigated by employing density functional theory, where the morphology, stability, mechanical anisotropy, electronic properties, effective mass and optical properties were obtained.
Journal ArticleDOI
A superhard carbon allotrope with cage structure: oS44-carbon
TL;DR: In this paper , a new carbon allotrope, denoted oS44-carbon, with orthorhombic symmetry and Cmmm space group was investigated, which resembles an orderly stack of hexagonal prisms and two types of cages.
References
More filters
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene
TL;DR: Graphene is established as the strongest material ever measured, and atomically perfect nanoscale materials can be mechanically tested to deformations well beyond the linear regime.
Journal ArticleDOI
Solvent engineering for high-performance inorganic–organic hybrid perovskite solar cells
TL;DR: A bilayer architecture comprising the key features of mesoscopic and planar structures obtained by a fully solution-based process is reported, providing important progress towards the understanding of the role of solution-processing in the realization of low-cost and highly efficient perovskite solar cells.
Journal ArticleDOI
Nosé-Hoover chains : the canonical ensemble via continuous dynamics
TL;DR: In this paper, a modification of the Nose-Hoover dynamics is proposed which includes not a single thermostat variable but a chain of variables, Nose chains, which gives the canonical distribution where the simple formalism fails.
Journal ArticleDOI
Foam structures with a negative poisson's ratio
TL;DR: A novel foam structure is presented, which exhibits a negative Poisson's ratio, and such a material expands laterally when stretched, in contrast to ordinary materials.
Related Papers (5)
Structure Prototype Outperforming MXenes in Stability and Performance in Metal-Ion Batteries: A High Throughput Study
Minglei Sun,Udo Schwingenschlögl +1 more
Generalized Gradient Approximation Made Simple
B2P6: A Two-Dimensional Anisotropic Janus Material with Potential in Photocatalytic Water Splitting and Metal-Ion Batteries
Minglei Sun,Udo Schwingenschlögl +1 more