相关论文: Establishing phase diagram for the band engineerin…

Density-functional-theory-based electronic structure calculations are made to consider the novel electronic states of Ru-pnictides RuP and RuAs where the intriguing phase transitions and superconductivity under doping of Rh have been…

Rock-salt structured chalcogenides, such as PbTe, PbSe, and SnTe, are the top candidates for mid-temperature thermoelectric applications, and their p-type thermoelectric efficiencies can be enhanced via aligning the valence bands. Here, we…

We use the functional renormalization group method to analyze the phase diagram of a 4-band model for the iron-pnictides subject to band interactions with certain A_{1g} momentum dependence. We determine the parameter regimes where an…

The diversities in crystal structures and ways of doping result in extremely diversified phase diagrams for iron-based superconductors. With angle-resolved photoemission spectroscopy (ARPES), we have systematically studied the effects of…

Using the fluctuation-exchange (FLEX) approximation we study an effective five-band Hubbard model for iron-pnictide superconductors obtained from the first-principles band structure. We preclude deformations of the Fermi surface due to…

High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…

The band structure of the novel low-temperature thermoelectric material, \CBT, is calculated and analyzed using the semi-classic transport equations. It is shown that to obtain a quantitative agreement with measured transport properties a…

Tuning band gaps in two-dimensional (2D) materials is of great interest in the fundamental and practical aspects of contemporary material sciences. Recently, black phosphorus (BP) consisting of stacked layers of phosphorene was…

An efficient approach to improve the thermoelectric performance of materials is to converge their electronic bands, which is known as band engineering. In this regard, lots of effort have been made to further improve the thermoelectric…

Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and…

We report a systematic study of the normal-state and superconducting properties of single crystal Pb$_{1-x}$Sn$_{x}$TaSe$_{2}$ $(0\leq x \leq 0.23)$. Sn doping enhances the superconducting temperature $T_{c}$ up to 5.1 K while also…

The LnSbTe family is well known for hosting a plethora of intriguing characteristics stemming from its crystalline symmetry, magnetic structure, 4f electronic correlations and spin orbit coupling (SOC) phenomena. In this paper, we have…

We report LDA calculated band structure, densities of states and Fermi surfaces for recently discovered Pt-pnictide superconductors APt3P (A=Ca,Sr,La), confirming their multiple band nature. Electronic structure is essentially three…

We investigate the electronic structure of ternary palladates $A$Pd$_3$O$_4$ ($A$ = Sr, Ca) using valence band photoemission spectroscopy and band structure calculations. Overall width of the valence band and energy positions of various…

Achieving high valley degeneracy (i.e. "band convergence") in a material usually results in considerably enhanced thermoelectric properties. However, it is still unclear why this strategy of designing efficient thermoelectric materials is…

We study the relationship between the shape of the electronic band structure and the thermoelectric properties. In order to study the band shape dependence of the thermoelectric properties generally, we first adopt models with band…

Two-dimensional (2D) bismuth (Bi) layer, known as bismuthene, exhibits $Z2$ topological bulk states due to large spin-orbit coupling that inverts the bands. Using the tight-binding method, we calculate the band structure of buckled…

The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…

First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…

We develop an approach to design, engineer, and measure band structures in a synthetic crystal composed of electric circuit elements. Starting from the nodal analysis of a circuit lattice in terms of currents and voltages, our Laplacian…