Related papers: FeZnSb$_2$: A possible NiAs-type hexagonal superco…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
By means of first-principles calculations? we have probed the peculiarities of the elecrtonic band structure and Fermi surface for the recently discovered layered superconductor LaO0.5F0.5BiSi2 in comparison with the parent phase LaOBiO2.…
The atomic models of nanotubes for layered FeSe, LiFeAs, SrFe2As2, and LnFeAsO - the parent phases of so-called 11, 111, 122, and 1111 groups of newly discovered family of iron-based high temperature superconductors are proposed. On example…
The Fe_{x}Co_{1-x}S_{2} system is predicted, on the basis of density functional calculations, to be a half metal for a large range of concentrations. Unlike most known half metals, the half metallicity in this system should be very stable…
The electronic structure in unconventional superconductors holds a key to understand the momentum-dependent pairing interactions and the resulting superconducting gap function. In superconducting Fe-based chalcogenides, there have been…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
We investigate the properties of BaNi$_2$As$_2$ using first principles calculations. The band structure has a similar shape to that of the BaFe$_2$As$_2$, and in particular shows a pseudogap between a manifold of six heavy $d$ electron…
To unravel the interplay between the strong electronic correlation and itinerant-localized dual nature in atypical f electron systems, we employed the density functional theory in combination with the single-site dynamical mean-field theory…
The emergence of nematic electronic states accompanied by a structural phase transition is a recurring theme in many correlated electron materials, including the high-temperature copper oxide- and iron-based superconductors. We provide…
High resolution angle-resolved photoemission measurements have been carried out on BaFe2As2, a parent compound of the FeAs-based superconductors. In the magnetic ordering state, there is no gap opening observed on the Fermi surface.…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…
The magnetic properties in the parent compounds are often intimately related to the microscopic mechanism of superconductivity. Here we report the first direct measurements on the electronic structure of a parent compound of the newly…
Exploration of new superconductors has always been one of the research directions in condensed matter physics. We report here a new layered heterostructure of [(Fe,Al)(OH)2][FeSe]1.2, which is synthesized by the hydrothermal ion-exchange…
Searching for functional square lattices in layered superconductor systems offers an explicit clue to modify the electron behavior and find exotic properties. The trigonal SnAs3 structural units in SnAs-based systems are relatively…
We present neutron total scattering and density functional theory studies on quasi-one-dimensional superconducting K$_2$Cr$_3$As$_3$ revealing a frustrated structural instability. Our first principles calculations find a significant phonon…
We present a first principles investigation of the lattice dynamics and electron-phonon coupling of the superconductor MgB_2 and the isostructural AlB_2 within the framework of density functional perturbation theory using a mixed-basis…
We examine coherent phonons in a strongly driven sample of optimally-doped high temperature superconductor YBa$_2$Cu$_3$O$_{7-\delta}$. We observe a non-linear lattice response of the 4.5\,THz copper-oxygen vibrational mode at high…
The recently discovered APt$_3$P (A=Sr,Ca,La) family of superconductors offers a platform to study frequency dependent superconducting phenomena as the electron-phonon coupling varies from weak to strong. Here we perform ab initio…
FeSe is employed as reference material to elucidate the observed high Tc superconducting behaviour of the related layered iron pnictides. The structural and ensuing semimetallic band structural forms are here rather unusual, with the…