相关论文: Thermodynamic Stability of Mg-based Ternary Long-P…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Heusler alloys with $Ni-Mn-Cu$ (all d-transition metal) composition have been studied; equilibrium structures for different magnetic configurations are found. Elastic constants and tetragonal distortion are analyzed. Distortion effect on…
TThe transition temperature (TC) between normal and superconducting states usually exhibits a dramatic increase or decrease with increasing applied pressure. Here we present, in contrast, a new kind of superconductor that exhibits the…
Refractory high entropy alloys containing elements from the Ti, V and Cr columns of the periodic table form body centered cubic (BCC) structures. Elements from the Ti column are noteworthy because they take the BCC structure at high…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown…
The bulk properties (lattice constants, bulk moduli, and cohesive energies) of alkali, alkaline-earth, and transition metals are studied within the framework of the recently developed meta-GGA (meta-Generalized Gradient Approximation)…
In this paper, we present a Pt/Al multilayer stack-based ohmic contact metallization for AlGaN/GaN heterostructures. CTLM structures were fabricated to assess the electrical properties of the proposed metallization. The fabricated stack…
We investigate the stability of MnPb$_{2}$Bi$_{2}$Te$_{6}$ (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our analysis includes various measures such as enthalpies of…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Polycrystalline samples of Lu{1-x}Sc{x}MnSi (x= 0, 0.25, 0.50) are studied using powder x-ray diffraction (XRD), heat capacity Cp, magnetization M, magnetic susceptibility chi, and electrical resistivity rho measurements versus temperature…
We demonstrate the development of a series of refractory high-entropy alloys containing aluminum AlRHEAs in the ordered BCC-B2 phase by varying the aluminum content within 10 to 25 atomic percent, with the goal of high strength and good…
The article addresses the possibility of alloy elements in MnBi which may modify the thermodynamic stability of the NiAs-type structure without significantly degrading the magnetic properties. The addition of small amounts of Rh and Mn…
The nature of order in low-temperature phases of some materials is not directly seen by experiment. Such "hidden orders" (HO) may inspire decades of research to identify the mechanism underlying those exotic states of matter. In insulators,…
Atomic and electronic structures of a polar surface of MgO formed on Ag(111) was investigated by using reflection high energy electron diffraction (RHEED), Auger electron spectroscopy, electron energy loss spectroscopy (EELS), and…
Transition metal complexes present significant challenges for electronic structure theory due to strong electron correlation arising from partially filled $d$-orbitals. We compare our recently developed Tensor Product Selected Configuration…
The present work reported a novel L12-strengthening NiCoCrAlTi high entropy alloy (HEA) with an outstanding synergy of tensile strength and ductility at both ambient and high temperatures. Transmission electron microscopy (TEM)…
Building on the recent discovery of tough nanocrystalline Cu-Zr alloys with amorphous intergranular films, this paper investigates ternary nanocrystalline Cu-Zr-Hf alloys with a focus on understanding how alloy composition affects the…