相关论文: Understanding the temperature and pressure depende…
Recently, evidence for a conducting surface state below 19 K was reported for the correlated d-electron small gap semiconductor FeSi. In the work reported herein, the conducting surface state and the bulk phase of FeSi were probed via…
The LDA+DMFT (local density approximation combined with dynamical mean-field theory) computation scheme has been used to study spectral and magnetic properties of FeSi and Fe$_{1-x}$Co$_{x}$Si. Having compared different models we conclude…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…
Rare-earth compounds RCoSi exhibit unique properties, with distinct structural behaviors depending on whether R is a light, middle or heavy rare-earth element. Among them, CeCoSi undergoes a structural phase transition under high pressure,…
Here, we study the thermoelectric properties of topological semimetal CoSi in the temperature range $300-800$ K by using combined experimental and density functional theory (DFT) based methods. CoSi is synthesized using arc melting…
We report anomalous physical properties of single-crystalline FeSi over a wide temperature range 1.8-400 K. X-ray diffraction, specific heat, and magnetization measurements indicate that the FeSi crystals synthesized in this study are of…
In this Letter we report the first LDA+DMFT (method combining Local Density Approximation with Dynamical Mean-Field Theory) results of magnetic and spectral properties calculation for paramagnetic phases of FeO at ambient and high pressures…
The Local Density Approximation combined with Dynamical Mean-Field Theory (LDA+DMFT method) is applied to the study of the paramagnetic and magnetically ordered phases of hematite Fe$_2$O$_3$ as a function of volume. As the volume is…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
We provide experimental and theoretical evidence for a novel type of pressure-induced insulator-metal transition characterized by site-selective delocalization of the electrons. M\"ossbauer spectroscopy, X-ray diffraction and electrical…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
The physical properties of the semiconductor FeSi with very narrow band gap, anomalous behavior of the magnetic susceptibility and metal-insulator transition at elevated temperatures attract gross interest due to the still controversial…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
The intermetallic FeSi exhibits an unusual temperature dependence in its electronic and magnetic degrees of freedom, epitomized by the crossover from a low temperature non-magnetic semiconductor to a high temperature paramagnetic metal with…
We revisit the electronic structure of Ni, using the density functional theory (DFT) and dynamical mean-field theory (DMFT) for the theoretical description of its electronic structure properties along with finite-temperature magnetism. Our…
A detailed magnetization study for the novel FeSe superconductor is carried out to investigate the behavior of the intrinsic magnetic susceptibility $\chi$ in the normal state with temperature and under hydrostatic pressure. The temperature…
Recent studies of FeSi$_{(1-x)}$Ge$_x$, which found a transition from an insulating to a magnetic metallic state near $x$=0.25, have revived the discussion about the role of strong correlation in these systems. Here are spin polarized band…
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…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…