Related papers: Uranium at High Pressure from First Principles
Simple cubic (sc) black phosphorus (denoted BP), stable at P>10GPa, seems an ordinary metal. It has electron-phonon-driven superconductivity with Tc 5-10 K. The A17 phase, stable at atmospheric pressure, has a narrow gap, becomes…
We report the first measurement of angular correlation parameters in neutron $\beta$-decay using polarized ultracold neutrons (UCN). We utilize UCN with energies below about 200 neV, which we guide and store for $\sim 30$ s in a Cu decay…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…
Motivated by unexpected reports of a 26 K superconducting transition in elemental titanium at high pressure, we carry out an accurate ab-initio study of its properties to understand the rationale for this observation. The critical…
Ammonia is predicted to be one of the major components in the depths of the ice giant planets Uranus and Neptune. Their dynamics, evolution, and interior structure are insufficiently understood and models rely imperatively on data for…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
The $1s^2->1s2p(^1P)$ excitation in confined and compressed helium atoms in either the bulk material or encapsulated in a bubble is shifted to energies higher than that in the free atom. For bulk helium, the energy shifts predicted from…
Lanthanum (La) is the first member of the rare-earth series of elements that has recently raised considerable interest because of its unique high-Tc superhydride LaH10. Although several studies have found superconductivity and phase…
We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…
On the basis of microscopic theory it is demonstrated how the coupling between the electrons by means of magnetization fluctuations in ferromagnetic metal with orthorhombic symmetry gives rise equal spin pairing superconducting state with…
The Mg-Zn and Al-Zn binary alloys have been investigated theoretically under static isotropic pressure. The stable phases of these binaries on both initially hexagonal-close-packed (HCP) and face-centered-cubic (FCC) lattices have been…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
We comment on the stability analysis of alpha-quartz under pressure by Gregoryanz et al., Phys. Rev. Lett. 84, 3117 (2000). The proper stability criterion for solids under pressure has to be formulated in terms of Birch coefficients rather…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…
The electric resistivity $\rho(T)$ under hydrostatic pressure up to 8 GPa was measured above 2 K using a high-quality single crystal of the Yb-based heavy fermion system $\beta$-YbAlB$_4$. We found pressure-induced magnetic ordering above…
The alkali-doped fulleride Cs$_{3}$C$_{60}$, crystallized in the space group Fm$\overline 3$m or Pm$\overline 3$n, exhibits unconventional $s$-wave superconductivity under pressure with a maximum $T_c\sim 38$ K. Recently, a new…
Effects of pressure on the electronic structure, electron-phonon interaction, and superconductivity of the high entropy alloy (TaNb)$_{0.67}$(HfZrTi)$_{0.33}$ are studied in the pressure range 0 - 100 GPa. The electronic structure is…