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The orthorhombic phase of Si-doped Fe carbide is synthesized at high pressures and temperatures using laser-heated diamond anvil cell (LHDAC), followed by its characterization using X-ray diffraction (XRD) measurements, Transmission…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Ferropericlase (fp), (Mg$_{1-x}$Fe$_x$)O, the second most abundant mineral in the Earth's lower mantle, is expected to be an essential component of super-Earths' mantles. Here we present an ab initio investigation of the structure and…
Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…
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…
Oxygen solubility in solid iron is extremely low, even at high pressures and temperatures. Thus far, no Fe-O compounds between Fe and FeO endmembers have been reported experimentally. We observed chemical reactions of Fe with FeO or…
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system…
The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient…
Ab initio calculations show an antiferromagnetic-ferromagnetic phase transition around 9-10 GPa and a magnetic anomaly at 12 GPa in BiFeO3. The magnetic phase transition also involves a structural and insulator-metal transition. The G-type…
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…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
The discovery of novel quantum materials within ternary phase spaces containing antagonistic pair such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization…
Magnetism induced by external pressure ($p$) was studied in a FeSe crystal sample by means of muon-spin rotation. The magnetic transition changes from second-order to first-order for pressures exceeding the critical value $p_{{\rm…
We investigate the pressure phase diagram of FeTe, predicting structural and magnetic properties in the normal state at zero temperature within density functional theory (DFT). We carefully examined several possible different crystal…
Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…
The synthesis of materials in high-pressure experiments has recently attracted increasing attention, especially since the discovery of record breaking superconducting temperatures in the sulfur-hydrogen and other hydrogen-rich systems.…
A structural orthorhombic-to-tetragonal phase transition was recently discovered in the heavy-fermion compound UTe$_2$ at a pressure $p^*\simeq3-8$~GPa [Honda \textit{et al.}, J. Phys. Soc. Jpn. \textbf{92}, 044702 (2023); Huston \textit{et…
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…