相关论文: Superband: an Electronic-band and Fermi surface st…

We report full-potential density functional theory (DFT)-based {\it ab initio} band structure calculations to investigate electronic structure properties of the first pnictide superconductor with a honeycomb-lattice structure: SrPtAs. As a…

The electronic energy structures and magnetic properties of layered superconductors $R$Ni$_2$B$_2$C, $R$Fe$_4$Al$_8$ and FeSe are systematically studied, by using the density functional theory (DFT). The calculations allowed us to reveal a…

Energy band theory is a foundational framework in condensed matter physics. In this work, we employ a deep learning method, BNAS, to find a direct correlation between electronic band structure and superconducting transition temperature. Our…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

The hexagonal phase SrPtAs (s.g. P6/mmm; #194) with a honeycomb lattice structure very recently was declared as a new low-temperature (TC ~ 4.2K) superconductor. Here by means of first-principles calculations the optimized structural…

A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…

The electronic structures of the ground state for several different superconducting materials, such as cuprates, conventional 3-dimensional superconductors, doped semiconductors and low-dimensional systems, are quite different and sometimes…

The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…

Electronic structures of three superconducting rare-earth iron silicides (Lu;Y;Sc)2Fe3Si5 and non-superconducting Lu2Ru3Si5, adopting a tetragonal crystal structure (P4/mnc), have been calculated employing the full-potential local-orbital…

This article is a review o over theory of superconductivity, which is constructed for systems with two overlapping energy bands at the Fermi surface and with arbitrary charge carrier density.There is taken into account all possible kinds of…

We report the electronic structure and related properties of the superconductor Ta2PdSe5 as determined from density functional calculations. The Fermi surface has two disconnected sheets, both derived from bands of primarily chalcogenide p…

The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…

Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…

Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…

Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…

A recent paper [Lee {\em et al.}, J. Korean Cryt. Growth Cryst. Techn. {\bf 33}, 61 (2023)] provides some experimental indications that Pb$_{10-x}$Cu$_x$(PO$_4$)$_6$O with $x\approx 1$, coined LK-99, might be a room-temperature…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…

Electronic structures of a superconductor without inversion symmetry, LaPdSi3, and its non-superconducting counterpart, LaPdGe3, have been calculated employing the full-potential local-orbital method within the density functional theory.…