Related papers: Complex structures of dense lithium: electronic or…
Experimentally, it is known that lithium undergoes a metal to semiconductor transition at about 80 GPA and a reentrant semiconductor to metal transition near 120 GPA. This unusual behaviour has been attributed to the formation of…
We theoretically study ambient pressure superconductivity in thin films of La$_3$Ni$_2$O$_7$. We construct model Hamiltonians adopting the crystal structure theoretically determined by fixing the in-plane lattice constant to those…
We present a first-principles study of the electronic structure and superconducting parameters of the compounds $A$Os$_2$O$_6$ ($A$ = Na, K, Rb, and Cs) and at ambient and applied hydrostatic pressure. We find that the sensitivity of the…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
High-temperature superconductivity (HTSC) remains one of the most challenging and fascinating mysteries in condensed matter physics. Recently, superconductivity with transition temperature exceeding liquid-nitrogen temperature is discovered…
The crystal structure of CeN was investigated up to pressures of 82 GPa, using diamond anvil cell powder X-ray diffraction in two experiments with He and Si-oil as the pressure transmitting media. In contrast to previous reports, we do not…
Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are either alkali metals or alkaline-earth metals because of their…
Plutonium (Pu), in which the 5$f$ valence electrons always wander the boundary between localized and itinerant states, exhibits quite complex crystal structures and unprecedentedly anomalous properties with respect to temperature and…
The discovery of high-Tc superconductivity around 80K in bilayer nickelate La3Ni2O7 under high pressure has expanded the family of high-Tc superconductors above the nitrogen boiling temperature. Recent studies have further shown that…
We report the experimental and theoretical study on magnetic nature of Bi3Ni system. The structure is found to be orthorhombic (Pnma) with lattice parameters a = 8.879{\AA} b = 4.0998{\AA} and c = 4.099{\AA}. The title compound is…
Very recently, a new superconductor with Tc = 80 K was reported in nickelate (La3Ni2O7) at around 15 - 40 GPa conditions (Nature, 621, 493, 2023) [1], which is the second type of unconventional superconductor, beside the cuprates, with Tc…
Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…
First-principles calculations of the electronic structure of members of the $R$NiC$_2$ series are presented, and their Fermi surfaces investigated for nesting propensities which might be linked to the charge-density waves exhibited by…
Abundant evidence has shown the emergence of exotic chemical phenomena under pressure, including the formation of unexpected compounds and strange crystal structures. In many cases, there is no convincing explanation for these phenomena and…
Quantum electronic matter has long been understood in terms of two limiting behaviors of electrons: one of delocalized metallic states, and the other of localized magnetic states. Understanding the strange metallic behavior which develops…
Understanding the complexities of electronic and magnetic ground states in solids is one of the main goals of solid-state physics. Materials with the canonical ThCr$_2$Si$_2$-type structure have proved particularly fruitful in this regards,…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the…
Using advanced dynamical mean-field theory on a realistic level we study the normal-state correlated electronic structure of the high-pressure superconductor La$_3$Ni$_2$O$_7$ and compare the features of the conventional bilayer (2222)…