相关论文: Structure prediction of stable sodium germanides a…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…
Since graphene was synthesized the interest for building new 2D and 3D structures based on the carbon allotropes has been growing every day. One of these 3D structures is know as carbon schwarzites. Schwarzites consist of carbon…
Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…
We study the electronic and lattice dynamical properties of compressed solid germane in the pressure range up to 200 GPa with density functional theory. A stable metallic structure, Aba2, with a base-centered orthorhombic symmetry was found…
First thermoelectric properties measurements on bulk nanostructured Ba8Ga16Ge30 clathrate-I are presented. A sol-gel-calcination route was developed for preparing amorphous nanosized precursor oxides. The further reduction of the oxides led…
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
We performed a systematic search for low-energy structures of binary iron silicide over a wide range of compositions using the crystal structure prediction method based on adaptive genetic algorithm. 36 structures with formation energies…
A growing body of theoretical and experimental evidence suggests that inert gases (He, Ne, Ar, Kr, Xe, Rn) become less and less inert under increasing pressure. Here we use the ab initio evolutionary algorithm to predict stable compounds of…
Two novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
We have developed an efficient crystal structure prediction (CSP) method for desired chemical compositions, specifically suited for compounds featuring recurring molecules or rigid bodies. We applied this method to two metal chalcogenides:…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…
We calculate the thermoelectric figure of merit, zT=S^2GT/(\kappa_l+\kappa_e), for p-type Si nanowires with axial Ge heterostructures using a combination of first-principles density-functional theory, interatomic potentials, and…
The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett.…
Crystal structure prediction has traditionally relied on prototype-based seeding, approaches that often bias sampling toward known low-energy basins and overlook metastable polymorphs with unconventional symmetries. Here, we introduce…
We have performed first principles study for bismuth crystal structure at pressure from 0~14 GPa based on structure search and quasi-harmonic approximation. A new stable phase with Pbcm symmetry is predicted by structure search method. We…