相关论文: Bonding states underpinning structural transitions…
We present ARPES data taken from the structurally simplest representative of iron-based superconductors, FeSe, in a wide temperature range. Apart from the variations related to the nematic transition, we detect very pronounced shifts of the…
In frameworks of the phenomenological approach we analyze of the phase diagram of mixed compounds. We obtain space groups of symmetry of the real structures as result of phase transition from close-packed degenerate structure. The theory of…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
We explore the electronic ground states of Bernal-stacked multilayer graphenes using the Hartree-Fock mean-field approximation and the full-parameter band model. We find that the electron-electron interaction tends to open a band gap in…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Compounds with a tetragonal ThCr$_{2}$Si$_{2}$-type structure are characterized by the possibility of the isostructural phase transition from the tetragonal phase to the collapsed tetragonal phase induced by the external pressure. An…
Suspended Bernal-stacked graphene multilayers up to an unexpectedly large thickness exhibit a broken-symmetry ground state, whose origin remains to be understood. Here we show that a finite-temperature second order phase transition occurs…
Recent experiments on the two dimensional electron gas in various semiconductor devices have revealed an unexpected metal-insulator transition and have challenged the previously held assumption that there is no such transition in two…
Electronic states play a crucial role in many quantum systems of moire superlattices, quasicrystals, and fractals. As recently reported in \textit{Sierpi\'{n}ski} lattices [Phys. Rev. B 107, 115424 (2023)], the critical states are revealed…
We consider the simplest example of lattice frustration in the 1/4-filled band, a one-dimensional chain with next-nearest neighbor interactions. For this zigzag ladder with electron-electron as well as electron-phonon interactions we…
We introduce a class of $n$-dimensional (possibly inhomogeneous) spin-like lattice systems presenting modulated phases with possibly different textures. Such systems can be parameterized according to the number of ground states, and can be…
1T'-TaTe2 exhibits an intriguing first-order structural phase transition at around 170 K. Understanding the electronic structural properties is a crucial way to comprehend the origin of the structural phase transition. We performed a…
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electronic structure calculations reveal an intriguing…
We report direct experimental evidence that the insulating phase of a disordered, yet strongly interacting two-dimensional electron system (2DES) becomes unstable at low temperatures. As the temperature decreases, a transition from…
We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear…
Twin-wire laser directed energy deposition (TW-LDED) provides a promising route for alloying and fabrication of compositionally graded structures. However, inherent multiparameter coupling in twin-wire systems critically exacerbates both…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
Much of the dramatic growth in research on topological materials has focused on topologically protected surface states. While the domain walls of topological materials such as Weyl semimetals with broken inversion or time-reversal symmetry…
The electronic structure of the unconventional superconductor UTe$_2$ was studied by resonant photoelectron spectroscopy (RPES) and angle-resolved photoelectron spectroscopy (ARPES) with soft X-ray synchrotron radiation. The partial…