相关论文: Elastic properties of Janus transition metal dicha…

We calculate the torsional moduli of single-walled transition metal dichalcogenide (TMD) nanotubes using ab initio density functional theory (DFT). Specifically, considering forty-five select TMD nanotubes, we perform symmetry-adapted DFT…

We study the electronic response of Janus transition metal dihalide (TMH) nanotubes to mechanical deformations using Kohn-Sham density functional theory. Specifically, considering twelve armchair and zigzag Janus TMH nanotubes that are…

We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants of twenty-seven select Janus TMD nanotubes, we determine…

We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform…

Elastic properties of carbon nanotubes and nanoropes are investigated using an empirical force-constant model. For single and multi-wall nanotubes the elastic moduli are shown to be insensitive to details of the structure such as the…

We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…

We present a model to study Young's modulus and Poisson's ratio of the composite material of amorphous nanowires. It is an extension of the model derived by two of us [Da Fonseca and Galvao, Phys. Rev. Lett. 92, 175502 (2004)] to study the…

We report results of theoretical studies on the elastic properties of single-wall nanotubes of the following compositions: C, BN, ${BC}_3$, ${BC}_2{N}$ and ${C}_3{N}_4$. These studies have been carried out using a total energy,…

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…

We present a real-space formulation and implementation of Kohn-Sham Density Functional Theory suited to twisted geometries, and apply it to the study of torsional deformations of X (X = C, Si, Ge, Sn) nanotubes. Our formulation is based on…

Because of their unique and rich physical properties, transition metal dichalcogenides (TMDs) materials have attracted much interest. Many studies suggest that introducing the degree of freedom of anisotropy, which may be brought about by…

Quantum dots (QDs) are nanoscale materials that exhibit unique electronic and optical properties due to quantum confinement effects, making them highly relevant for applications in catalysis, optoelectronics, and energy conversion. While…

Powder of magnesium diboride was hot isostatically pressed using three qualitatively different cycles: cooling under pressure (DMCUP), "standard" cycle with pressure and temperature reduced simultaneously and isothermal presure release.…

The structural asymmetry of two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) produces internal dipole moments that result in interesting electronic properties. These properties differ from the regular (symmetric) TMD…

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…

Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their…

We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal a…

Two-dimensional (2D) Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications in non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of…

The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…

This paper examines the effect of temperature on the structural stability and mechanical properties of 20 layered (10,10) single walled carbon nanotubes (SWCNTs) under tensile loading using an O(N) tight binding molecular dynamics (TBMD)…