Related papers: Systematic search for low-enthalpy sp3 carbon usin…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
The stability, structure and properties of carbonate minerals at lower mantle conditions has significant impact on our understanding of the global carbon cycle and the composition of the interior of the Earth. In recent years, there has…
We present a comprehensive first-principles investigation of three novel two-dimensional carbon allotropes: alpha-, beta-, and gamma-TODD-Graphene (TODD-G), composed of 3-8-12-16, 3-8-12-16, and 3-4-8-12 interconnected carbon rings with…
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…
We search for new superhard B-N-O compounds with an iterative machine learning (ML) procedure, where ML models are trained using sample crystal structures from evolutionary algorithm. We first use cohesive energy to evaluate the…
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully $ab-initio$ crystal structure and superconductivity calculations up to…
We present a statistical analysis of the properties of a large sample of dynamically hot old stellar systems, from globular clusters to giant ellipticals, which was performed in order to investigate the origin of ultra-compact dwarf…
Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as…
The ultrawide-bandgap semiconductor $\beta$-Ga2O3 holds exceptional promise for next-generation power electronics and deep-ultraviolet optoelectronics, yet its widespread application is hindered by the lack of cost-effective, high-quality…
T-carbon has been proposed as a new carbon allotrope in 2011, which was successfully synthesized in recent experiments. Because of its fluffy structure, several kinds of atoms can be intercalated into T-carbon, making it a versatile…
Fe3GaTe2 (FGaT), a two-dimensional (2D) layered ferromagnetic metal, exhibits a high Curie temperature (TC) ~ 360 K along with strong perpendicular magnetic anisotropy (PMA), making it a promising material candidate for next-generation…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…
Recent observations of carbon, sulphur, and titanium isotopes at redshifts z~1 and in the local stellar disc and halo have opened a new window into the study of isotopic abundance patterns and the origin of the chemical elements. Using our…
The advent of graphene has renewed the interest in other 2D carbon-based materials. Bhattacharya and Jana have proposed a new carbon allotrope, composed of different polygonal carbon rings containing 4, 5, 6, and 10 atoms, named…
After the pioneered experimental works on superlubricity by Martin et al. on MoS2 [1], Hirano et al. on tungsten and silicon [2] and the further confirmation by Dienwiebel et al. on graphite [3], many groups around the word investigated the…
Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
A new set of lattice-models based on the hexagonal $\sqrt{N}\times\sqrt{N}$ super-cells of the well-known honeycomb lattice with single-hole defect (HL-D-1/2N) are proposed to realize the nontrivial isolated flat-bands. Through performing…
Carbon materials are attracting increasing attention due to the novelty of the associated physical properties and the potential applications in high-tech devices. The possibility to achieve outstanding properties in macroscopic carbon…