ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
We introduce a computational method and a user-friendly code with a terminal-based
graphical user interface (GUI), named ElATools, developed to analyze mechanical and …
graphical user interface (GUI), named ElATools, developed to analyze mechanical and …
Planar gliding and vacancy condensation: the role of dislocations in the chemomechanical degradation of layered transition-metal oxides
Stacking faults driven by dislocations have been observed in layered transition-metal oxide
cathodes both in cycled and uncycled materials. The reversibility of stacking-sequence …
cathodes both in cycled and uncycled materials. The reversibility of stacking-sequence …
Prediction of Zn2(V, Nb, Ta)N3 Monolayers for Optoelectronic Applications
A new family of ternary nitride materials, Zn2 (V, Nb, Ta) N3 monolayers, is predicted. A
fabrication mechanism of the Zn2 (V, Nb, Ta) N3 monolayers is proposed based on the …
fabrication mechanism of the Zn2 (V, Nb, Ta) N3 monolayers is proposed based on the …
First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical …
The motive of this study is to offer a comprehensive evaluation of the structural, elastic,
mechanical, anisotropic, electrical and optical characteristics of BaThO 3 under the pressure …
mechanical, anisotropic, electrical and optical characteristics of BaThO 3 under the pressure …
Ultraviolet enhanced inorganic graphenylene-like ZnMgX2 (X= O, S) for sensitive and reversible detection of toxic formaldehyde at room temperature: A first-principles …
This study investigates the interaction between formaldehyde (HCHO) and newly predicted
graphenylene-like ZnMgX 2 (X= O, S) monolayers based on first-principles calculations. It …
graphenylene-like ZnMgX 2 (X= O, S) monolayers based on first-principles calculations. It …
Vickers hardness prediction from machine learning methods
The search for new superhard materials is of great interest for extreme industrial
applications. However, the theoretical prediction of hardness is still a challenge for the …
applications. However, the theoretical prediction of hardness is still a challenge for the …
Exploring the phonon transport and thermoelectric properties of BAs-MXY (M= Ti, Zr, Hf; X= S, Se; Y= O) van der Waals heterostructures
Van der Waals heterostructures (vdWHs) have attracted considerable interest owing to their
outstanding performances. In this study, we investigated the structural, electronic, optical …
outstanding performances. In this study, we investigated the structural, electronic, optical …
Unveiling the adsorption, activation and reduction of CO2 via inorganic, biphenylene akin Pt-doped ZnMgO2
The performance of numerous existing two-dimensional (2D) materials as CO 2 sequestrator
remains suboptimal due to their limited capacity to adsorb and subsequently activate CO 2 …
remains suboptimal due to their limited capacity to adsorb and subsequently activate CO 2 …
Pressure-Driven Band Gap Narrowing in Rb2AgPdCl5: Toward the Shockley–Queisser Limit of Lead-free Double Perovskites
Hydrostatic pressure is an effective tool that can give rise to novel crystal structures and
physical properties. This study presents the structural, electronic, and optical properties of …
physical properties. This study presents the structural, electronic, and optical properties of …
Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics
In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi}
and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted …
and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted …