Related papers: First-Principles Determination of the Structure of…
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…
The crystalline structures of lanthanum tetraboride, LaB4, under pressure are investigated using a genetic algorithm method coupled with first-principles calculations. We find two low-enthalpy phases for LaB4 as the thermodynamic ground…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Mg2GeO4 is an analogue for the ultra-high pressure behavior of Mg2SiO4, so we have investigated magnesium germanate to 275 GPa and over 2000 K using a laser-heated diamond anvil cell combined with in situ synchrotron X-ray diffraction and…
The effects of pressure on the crystal structure of the three known polymorphs of magnesium sulfate have been theoretically study by means of DFT calculations up to 45 GPa. We determined that at ambient conditions gamma MgSO4 is an unstable…
We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…
According to previous interpretations of experimental data, sodium-scandium double-cation borohydride NaSc(BH$_4$)$_4$ crystallizes in the crystallographic space group $Cmcm$ where each sodium (scandium) atom is surrounded by six scandium…
AgClO4 has been studied under compression by x-ray diffraction and density functional theory calculations. Experimental evidence of a structural phase transition from the tetragonal structure of AgClO4 to an orthorhombic barite-type…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
Using density functional theory, we study the influence of hydrostatic pressure on the crystal structure of lanthanide monoxides, focusing on the monoxides formed by the fifteen elements of the lanthanide series, from La to Lu. Calculations…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…
Barred galaxies are known to possess magnetic fields that may affect the properties of bar substructures such as dust lanes and nuclear rings. We use two-dimensional high-resolution magnetohydrodynamic (MHD) simulations to investigate the…
The high pressure structural and electronic evolution of bulk MoS$_2$, an important transition metal layered dichalchogenide, is currently under active investigation. Recent theoretical and experimental work predicted and verified a 2H$_c…
Uranium manganese germanide, UMn2Ge2, crystallizes in body-centered tetragonal ThCr2Si2 structure with space group I4/mmm, a = 3.993A and c = 10.809A under ambient conditions. Energy dispersive X-ray diffraction was used to study the…
The high-pressure behavior of two Mn-based honeycomb-structured magnetoelectric materials, Mn4Nb2O9 (MNO) and Mn4Ta2O9 (MTO), was investigated using Raman spectroscopy, synchrotron x-ray diffraction, and density functional theory (DFT)…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
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…