相关论文: Short-range order in GeSn alloy
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
We investigate the short-range order (SRO) and phase stability of the equiatomic CoCrFeMnNi high-entropy alloy using cluster expansion supplemented by an eigen-decomposition analysis of the SRO parameters. Our results reveal that the…
We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
Alloying compound AX with another compound BX is widely used to tune material properties. For disordered alloys, due to the lack of periodicity, it has been challenging to calculate and study their material properties. Special quasi-random…
Graded posets frequently arise throughout combinatorics, where it is natural to try to count the number of elements of a fixed rank. These counting problems are often $\#\textbf{P}$-complete, so we consider approximation algorithms for…
Disorder in magnetic systems typically suppresses long-range order, promoting short-range states such as spin glasses and magnetic clusters. This is particularly prominent in high-entropy materials, characterized by the random distributions…
In this paper, the 2D band structure of a mixed-mode metamaterial resonator array for in-plane waves is investigated. The band structure in the interior and on the boundary of the irreducible Brillouin zone as well as 1D dispersion diagrams…
The development of semiconductor electronics is shortly reviewed, beginning with the development of germanium devices (band gap $E_g=0.66$ eV) after world war II. Quickly a tendency to alternative materials with wider band gap became…
This paper studies the bond valence method (BVM) and its application in the non-isovalent semiconductor alloy (GaN)$_{\rm{1-x}}$(ZnO)$_{\rm{x}}$. Particular attention is paid to the role of short-range order (SRO). A physical interpretation…
A general self-aligned fabrication scheme is reported here for a diverse class of electronic devices based on van der Waals materials and heterojunctions. In particular, self-alignment enables the fabrication of source-gated transistors in…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…
White light emitting diodes based on III-nitride InGaN/GaN quantum wells currently offer the highest overall efficiency for solid state lighting applications. Although current phosphor-converted white LEDs have high electricity-to-light…
Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive…
In the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic interactions N-N in FCC Fe lattice. These…
From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying it on prototype refractory A2 Ta-Nb-Mo-W high-entropy alloys.…
Ultra-wide bandgap (UWBG) semiconductors are poised to transform power electronics by surpassing the capabilities of established wide bandgap materials, such as GaN and SiC, owing to their capability to operate at higher voltage, frequency,…
Electronic and optical properties of doped organic semiconductors are dominated by local interactions between donor and acceptor molecules. However, when such systems are in crystalline form, long-range order competes against short-range…