Related papers: Systematic search for low-enthalpy sp3 carbon usin…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
High-pressure studies on elements play an essential role in superconductivity research, with implications for both fundamental science and applications. Here we report the experimental discovery of surprisingly low pressure driving a novel…
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most…
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at extreme pressures (400 GPa or higher). The measurement of a…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Efficient and accurate interatomic potential functions are critical to computational study of materials while searching for structures with desired properties. Traditionally, potential functions or energy landscapes are designed by experts…
Based on C8, carbon 4C, with cfc topology, two hybrid carbon allotropes generated by inserting C(sp2) and C(sp1) carbon atoms into C8 diamond-like lattice were identified and labeled ene-C10 containing C(sp2) and ene-yne-C14 containing…
A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is demonstrated for gas-phase metal-oxide clusters in…
A computational framework is presented for the sampling of the energy surface of magnetic systems via the systematic identification of first-order saddle points that determine connectivity of metastable states and define the mechanisms of…
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-room temperature superconductivity at more than a million…
Two-dimensional layered and atomically thin elemental superconductors may be key ingredients in next-generation quantum technologies, if they can be stabilized and integrated into heterostructured devices under ambient conditions. However,…
The pressure-induced transformation of diatomic nitrogen into non-molecular polymeric phases may produce potentially useful high-energy-density materials. We combine first-principles calculations with structure searching to predict a new…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
In our previously published work, we have reported colossal magnetoresistance, Andreev oscillations, ferromagnetism, and granular superconductivity in oxygen-implanted carbon fibers, graphite foils, and highly oriented pyrolytic graphite.…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now…
In this paper, we offer large and realistic models of amorphous carbon spanning densities from 0.95 g/cm3 to 3.5 g/cm3 . The models are designed to agree as closely as possible with experimental diffraction data while simultaneously…
An original mechanism is proposed for a pressure-induced transformation of orthorhombic C12 from ground state normal pressure (NP) sp2/sp3 allotrope to ultra-dense and ultra-hard HP sp3 form. Upon volume decrease, the trigonal C=C parallel…