相关论文: Band structure of (Sr3Sc2O5)Fe2As2 as a possible p…
By means of first-principle FLAPW-GGA calculations, we have investigated the electronic properties of the newly discovered layered quaternary systems SrFeAsF and CaFeAsF as parent phases for a new group of oxygen-free FeAs superconductors.…
The full-potential linearized augmented plane wave method with the generalized gradient approximation for the exchange and correlation potential (LAPW-GGA) is used to understand the electronic band structure of fluorine-arsenide SrFeAsF as…
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.…
First principles FLAPW-GGA method was used for the comparative study of the structural and electronic properties of three related tetragonal ThCr2Si2-type phases KFe2Ch2, where Ch are S, Se, and Te. The main trends in electronic bands,…
The ThCr2Si2-type arsenide-selenide phase KFe2AsSe is proposed as a parent system for a new "intermediate" group of Fe-based superconducting materials bridging the known families of Fe-pnictides (such as BaFe2As2) and Fe-chalcogenides (such…
We present LDA calculated electronic structure of recently discovered superconductor SrPt2As2 with Tc=5.2K. Despite its chemical composition and crystal structure are somehow similar to FeAs-based high-temperature superconductors, the…
The (Ca,R)FeAs2 (R=La,Pr and etc.) superconductors with a signature of superconductivity transition above 40 K possess a new kind of block layers that consist of zig-zag As chains. In this paper, we report the electronic structure of the…
By means of first-principles calculations, the electronic structure and chemical bonding for the recently discovered tetragonal (s.g. P4/n; # 85) superconducting (Tc ~ 25K) phase Ca10(Pt4As8)(Fe2As2)5 have been examined in details, and the…
Recently, new FeAs based high-temperature superconductors CaAFe4As4 (A=K, Rb, Cs) with a layered tetragonal crystal structure were synthesized (TC ~ 30 K). In this Letter, we report for the first time the band structures, Fermi surface…
First principle FLAPW-GGA calculations have been performed with the purpose to understand the peculiarities of band structure and Fermi surface topology for recently discovered superconductor: Sr4V2Fe2As2O - in comparison with isostructural…
We present results of it ab initio LDA calculations of electronic structure of "next generation" layered ironpnictide High-Tc superconductor LiFeAs (Tc=18K). Obtained electronic structure of LiFeAs is very similar to recently studied…
The results of the ab initio FLAPW-GGA calculations of the band structure of the newly synthesized tetragonal (space group P4/nmm) layered iron phosphide-oxide: 17K superconductor Sr4Sc2Fe2P2O6 are presented. For Sr4Sc2Fe2P2O6 the optimized…
Very recently, as an important step in the development of layered Fe-free pnictide-oxide superconductors, the new phase BaTi2Bi2O was discovered which has the highest TC (about 4.6 K) among all related non-doped systems. In this Letter, we…
We have performed ab initio LDA calculations of electronic structure of newly discovered prototype high-temperature superconductors AFe_2As_2 (A=Ba,Sr) and compared it with previously calculated electronic spectra of ReOFeAs…
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…
We review a variety of theoretical and experimental results concerning electronic band structure of superconducting materials based on FeSe monolayers. Three type of systems are analyzed: intercalated FeSe systems A_xFe_2Se_{2-x}S_x and…
The densities of the valence and conduction band electronic states of the newly discovered layered superconductors LaOFeAs, LaO$_{0.87}$F$_{0.13}$FeAs (Tc=26 K), SmO$_{0.95}$F$_{0.05}$FeAs and SmO$_{0.85}$F$_{0.15}$FeAs (Tc=43 K) are…
By means of the first-principles calculations, we have studied in details the structural, elastic and electronic properties of the new tetragonal CaBe2Ge2-type 5.2K superconductor SrPt2As2 in comparison with two hypothetical SrPt2As2…
We report a first study of low energy electronic structure and Fermi surface topology for the recently discovered iron-based superconductor Ca10(Pt3As8)(Fe2As2)5 (the 10-3-8 phase, with Tc = 8K), via angle-resolved photoemission…
Band structures of the pressure-induced, heavy-fermion superconductor Ce2Ni3Ge5 and its non-superconducting, mixed-valence isostructural (Ibam) counterpart Ce2Ni3Si5 have been calculated employing the full-potential local-orbital code. Both…