相关论文: Structure prediction and characterization of CuI-b…

Zincblende copper iodide has been attracting growing interest as p-type semiconductor for applications in transparent electronics and transparent thermoelectrics. A key step towards technological applications is the possibility to enhance…

The atomic and electronic structure of the p-type transparent amorphous semiconductor CuI is calculated by ab-initio molecular dynamics. It is found to consist of a random tetrahedrally bonded network. The hole effective mass is found to be…

Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…

We perform an exhaustive theoretical study of the phase diagram of Cu-I binaries, focusing on Cu-poor compositions, relevant for p-type transparent conduction. We find that the interaction between neighboring Cu vacancies is the determining…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

Oxides with good p-type conductivity have been long sought after to achieve high performance all-oxide optoelectronic devices. Divalent Sn(II) based oxides are promising candidates because of their rather dispersive upper valence bands…

Metallic conductors that are optically transparent represent a rare breed of generally contraindicated physical properties that are nevertheless critically needed for application where both functionalities are crucial. Such rare materials…

We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…

We report here the completion of the electronic structure of the majority of the known stoichiometric inorganic compounds, as listed in the International Crystal Structure Data-base (ICSD). We make a detailed comparison of the electronic…

We report the discovery of a bulk superconducting transition at 3.4 K in the ternary phosphide, ScIrP, which crystallizes in a hexagonal ZrNiAl-type structure without spatial inversion symmetry. On the basis of heat capacity data in a zero…

This paper presents the results of an extensive structural search of ternary solids containing lutetium, nitrogen and hydrogen. Based on thousands of thermodynamically stable structures, available online, the convex hull of the formation…

Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…

Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce-Co-Cu ternary compounds using a machine learning…

We report properties of the reported transparent conductor CuI, including the effect of heavy $p$-type doping. The results, based on first principles calculations, include analysis of the electronic structure and calculations of optical and…

Transparent conductors (TC's) combine the usually contraindicated properties of electrical conductivity with optical transparency and are generally made by starting with a transparent insulator and making it conductive via heavy doping, an…

The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…

Evolutionary structure searches revealed a plethora of stable and low-enthalpy metastable phases in the S-P-H ternary phase diagram under pressure. A wide variety of crystalline structure types were uncovered ranging from those possessing…

The structural, elastic, and electronic properties of the very recently discovered ternary silicide superconductor, Li2IrSi3, have been calculated using ab-initio technique. We have carried out the plane-wave pseudopotential approach within…

Ternary semiconducting or metallic half-Heusler compounds with an atomic composition 1:1:1 are widely studied for their flexible electronic properties and functionalities. Recently, a new material property of half-Heusler compounds was…

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…