相关论文: Exploring PtSO$_4$ and PdSO$_4$ phases: an evoluti…
We demonstrate that configurational electronic entropy, previously neglected, in {\it ab initio} thermodynamics of materials can qualitatively modify the finite-temperature phase stability of mixed-valence oxides. While transformations from…
Pb$_2$CoOsO$_6$ is a newly synthesized polar metal in which inversion symmetry is broken by the magnetic frustration in an antiferromagnetic ordering of Co and Os sublattices. The coupled magnetic and structural transition occurs at 45 K at…
We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub \textit{metashooting}. Combining transition path sampling molecular dynamics and metadynamics, this scheme allows for both a…
Silver(II) compounds exhibit powerful oxidizing properties and strong magnetic superexchange. AgSO4 is a rare fluorine-free salt of Ag(II) which found some application in organic chemistry. Here, we report a discovery of a new AgSO4…
The structure and ground state electronic structure of the recently synthesized SrPdO$_3$ perovskite [A. Galal {\em et al.}, J. Power Sources, {\bf 195}, 3806 (2010)] have been studied by means of screened hybrid functional and the GW…
Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a ``virtual laboratory'', where materials could be designed from first-principles without relying on…
In this work we provide an in-depth analysis of the sensing mechanisms of $NO_{2}$ by lead-sulfide nanocrystals (PbS-NCs). A detailed model for the sorption mechanism is proposed, and the correlation is established between experimental…
What is the best reference quantum chemical approach to decipher the energycomponents of the total interaction energy : Symmetry-Adapted Perturbation Theory(SAPT) or Supermolecular Energy Decomposition Analysis (EDA) methods? With the rise…
Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
A simple algorithm is proposed for studies of structural and elastic properties in the presence of structural disorder at zero temperature. The algorithm is used to determine the properties of the polydisperse soft disc system. It is shown…
When the density of a nuclear system is decreased, homogeneous states undergo the so-called Mott transition towards clusterised states, e.g. alpha clustering, both in nuclei and in nuclear matter. Here we investigate such a quantum phase…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability components. Despite its potential, the high reactivity…
Understanding the role of electron correlations in strong spin-orbit transition-metal oxides is key to the realisation of numerous exotic phases including spin-orbit assisted Mott insulators, correlated topological solids, and prospective…
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…
The energy landscape of Mg(BH4)2 under pressure is explored by ab initio evolutionary calculations. Two new tetragonal structures, with space groups P-4 and I41/acd are predicted to be lower in enthalpy, by 15.4 kJ/mol and 21.2 kJ/mol,…
Over the past decade, evolutionary algorithms, data mining, and other methods showed great success in solving the main problem of theoretical crystallography: finding the stable structure for a given chemical composition. Here we develop a…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…