相关论文: Epitaxial Stabilisation of ${\bf \mathrm{Ge_{1-x}S…
We calculate the electronic structure of germanium-tin (Ge$_{1-x}$Sn$_{x}$) binary alloys for $0 \leq x \leq 1$ using density functional theory (DFT). Relaxed alloys with semiconducting or semimetallic behaviour as a function of Sn…
The mechanisms of stability or instability in the strained alloy film growth are of intense current interest to both theorists and experimentalists. We consider dislocation-free, coherent, growing alloy films which could exhibit a…
Exploring new topological materials with large topological nontrivial bandgaps and simple composition is attractive for both theoretical investigation and experimental realization. Recently alpha tin ({\alpha}-Sn) has been predicted to be…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
Germanium-Tin (GeSn) alloys have emerged as a promising material for future optoelectronics, energy harvesting and nanoelectronics owing to their direct bandgap and compatibility with existing Si-based electronics. Yet, their metastability…
Controlling the growth kinetics from the vapor phase has been a powerful paradigm enabling a variety of metastable epitaxial semiconductors such as Sn-containing group IV semiconductors (Si)GeSn. In addition to its importance for emerging…
Epitaxial Sc$_x$Al$_{1-x}$N thin films of ~100 nm thickness grown on metal polar GaN exhibit significantly enhanced relative dielectric permittivity ($\epsilon_r$) values relative to AlN. $\epsilon_r$ values of ~17 to 21 for Sc contents of…
$\rm{Ge}_{1-x-y}Si_{x}Sn_{y}$ alloys were grown on Ge buffer layers at ultra-low temperature using reactions of $\rm SnH_{4}$ and $\rm GeH_{3}Cl$ for the first time. The latter is a newly introduced CVD source designed for epitaxial…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
FeSn is a room-temperature antiferromagnet composed of alternating Fe3Sn kagome layers and honeycomb Sn layers. Its distinctive lattice allows the formation of linearly dispersing Dirac bands and topological flat bands in its electronic…
The present study reports on the structure formation in thin epitaxial nickel-aluminum films (Ni1-xAlx; Al atomic fraction x up to x=0.24) grown on MgO(001) substrates by magnetron sputtering. Experimental and computational data demonstrate…
Temperature dependence of vibrational modes in semiconductors depends on lattice thermal expansion and anharmonic phonon-phonon scattering. Evaluating the two contributions from experimental data is not straightforward, especially for…
The local ordering of atoms in alloys directly has a strong impact on their electronic and optical properties. This is particularly relevant in nonrandom alloys, especially if they are deposited using far from the equilibrium processes, as…
In the paper we present the results of extensive studies of palladium-rich Pd1-xFex alloy films epitaxially grown on MgO single-crystal substrate. In a composition range of x = 0.01-0.07 these materials are soft ferromagnets, the saturation…
Pulsed laser deposition, a non-equilibrium thin-film growth technique, was used to stabilize metastable tetragonal iron sulfide (FeS), the bulk state of which is known as a superconductor with a critical temperature of 4 K. Comprehensive…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
We report on results of nonequilibrium transport measurements made on thin films of germanium-telluride (Ge_xTe) at cryogenic temperatures. Owing to a rather large deviation from stoichiometry (app. 10% of Ge vacancies), these films exhibit…
A continuum dynamical model is developed to determine the morphological and compositional instabilities on the free surface of heteroepitaxial alloy films in the absence of growth. We use linear stability analysis to study the early…
Alloying is widely used as a means to fine-tune the properties of thermoelectric materials by reducing the lattice thermal conductivity. However, the effects of compositional variation on the lattice dynamics of alloy systems are not well…
Ge$_{1-x}$Sn$_{x}$ alloys are a promising candidate material to realise direct-gap group-IV semiconductors for applications in Si-compatible electronic and photonic devices. Here, we present a combined theoretical and experimental analysis…