相关论文: Emergence of topological electronic phases in elem…
Topological semimetals generally contain heavy elements. Using density-functional theoretic calculations, we predict that three dense lithium polymorphs in the pressure range 200--360 GPa display nontrivial semimetallic electronic…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…
In a semimetal, both electron and hole carriers contribute to the density of states at the Fermi level. The small band overlaps and multi-band effects give rise to many novel electronic properties, such as relativistic Dirac fermions with…
The phase diagrams of correlated systems like cuprates or pnictides high-temperature superconductors are characterized by a topological change of the Fermi surface under continuous variation of an external parameter, the so-called Lifshitz…
Electrides as a unique class of emerging materials exhibit fascinating properties and hold important significance for understanding the matter under extreme conditions, which is characterized by valence electrons localized into the…
ZrSiS has recently gained attention due to its unusual electronic properties: nearly perfect electron-hole compensation, large, anisotropic magneto-resistance, multiple Dirac nodes near the Fermi level, and an extremely large range of…
Semimetals, in which conduction and valence bands touch but do not form Fermi surfaces, have attracted considerable interest for their anomalous properties starting with the discovery of Dirac matter in graphene and other two-dimensional…
The layered material ZrSiTe is currently extensively investigated as a nodal-line semimetal with Dirac-like band crossings protected by nonsymmorphic symmetry close to the Fermi energy. A recent infrared spectroscopy study on ZrSiTe under…
Recently reported structural complexity and superconducting transition in lithium under pressure has increased the interest in light alkalis, otherwise considered as simple metals and well known systems under normal conditions. In this work…
Materials with tunable topological features, simple crystal structure and flexible synthesis, are in extraordinary demand towards technological exploitation of unique properties of topological nodal points. The controlled design of the…
Rare-earth monopnictides are predicted to be nontrivial semimetal candidates and show pressure-induced superconductivity. Here, we grow LuBi single crystal and study the magnetization, transport behaviors and electronic band structures to…
Recent discoveries of topological phases realized in electronic states in solids have revealed an important role of topology, which ubiquitously appears in various materials in nature. Many well-known materials have turned out to be…
Topological transition metal dichalcogenides (TMDCs) have attracted much attention due to its potential applications in spintronics and quantum computations. In this work, we systematically investigate the structural and electronic…
Pressure-induced changes in the Fermi surface of Cd up to 40 GPa are studied using highly accurate density-functional theory calculations. The topology of Fermi surface changes at pressures of 2, 8, 12 , 18 and 28 GPa indicating electronic…
Superconducting electrides have attracted growing attention for their potential to achieve high superconducting transition temperatures (TC) under pressure. However, many known electrides are chemically reactive and unstable, making…
Motivated by recent experimental observation of an hydrostatic pressure induced transition from semiconductor to semimetal in black phosphorus [Chen et al. in arXiv:1504.00125], we present the first principles calculation on the pressure…
The electronic structure, Fermi surface and elastic properties of the iso-structural and iso-electronic LaSn$_3$ and YSn$_3$ intermetallic compounds are studied under pressure within the framework of density functional theory including…
Topological semimetals are gapless states of matter which have robust and unique electromagnetic responses and surface states. In this paper, we consider semimetals which have point like Fermi surfaces in various spatial dimensions…
Topological superconductivity is an exotic phase of matter in which the fully gapped superconducting bulk hosts gapless Majorana surface states protected by topology. Intercalation of copper, strontium or niobium between the quintuple…