Related papers: Probing the local environment of two-dimensional o…
Ga2SeTe2 belongs to a family of materials with large intrinsic vacancy concentrations that are being actively studied due to their potential for diverse applications that include thermoelectrics and phase-change memory. In this article, the…
Tailoring the degree of structural disorder in Ge-Sb-Te alloys is important for the development of non-volatile phase-change memory and neuro-inspired computing. Upon crystallization from the amorphous phase, these alloys form a cubic…
Defective chalcopyrites have recently emerged as promising thermoelectric materials because their ordered intrinsic vacancies can profoundly reshape both lattice dynamics and electronic structure. Here, we present a comprehensive…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
Two-dimensional transition metal dichalcogenides (MX$_2$) vacancy formation energetics is extensively investigated. Within an ab-initio approach we study the MX$_2$ systems, with M=Mo, W, Ni, Pd and Pt, and X=S, Se, and Te. Here we classify…
We observe that pressure-induced amorphization of Ga2SeTe2 (a III-VI semiconductor) is directly influenced by the periodicity of its intrinsic defect structures. Specimens with periodic and semi-periodic two-dimensional vacancy structures…
The relationship between vacancy ordering and magnetism in TlFe1.6Se2 has been investigated via single crystal neutron diffraction, nuclear forward scattering, and transmission electron microscopy. The examination of chemically and…
The coupling of light to electrical charge carriers in semiconductors is the foundation of many technological applications. Attosecond transient absorption spectroscopy measures simultaneously how excited electrons and the vacancies they…
The crystal structure of the iron oxide gamma-Fe2O3 is usually reported in either the cubic system (space group P4332) with partial Fe vacancy disorder or in the tetragonal system (space group P41212) with full site ordering and c/a\approx…
Revealing the bonding and time-evolving atomic dynamics in functional materials with complex lattice structures can update the fundamental knowledge on rich physics therein, and also help to manipulate the material properties as desired. As…
It is thought that the proposed new family of multi-functional materials namely the ferroelectric thermoelectrics may exhibit enhanced functionalities due to the coupling of the thermoelectric parameters with ferroelectric polarization in…
We point to a class of materials representing an exception to the Daltonian view that compounds maintain integer stoichiometry at low temperatures, because forming stoichiometry-violating defects cost energy. We show that carriers in the…
In real transition-metal oxides, the so-called GdFeO3 octahedral tilt is long known to be a relevant control parameter influencing the range of orbital and magnetic ordered states found across families of cubic perovskite families. Their…
The pseudogap regime of high-temperature cuprates harbours diverse manifestations of electronic ordering whose exact nature and universality remain debated. Here, we show that the short-ranged charge order recently reported in the normal…
Strain-engineered transition-metal dichalcogenide nanobubbles are promising platforms for quantum emission, as revealed by recent experimental observations. In this work, we present an \textit{ab initio} investigation of MoS$_2$, WS$_2$,…
We study the effect of point-defect chalcogen vacancies on the optical properties of monolayer transition metal dichalcogenides using ab initio GW and Bethe-Salpeter equation calculations. We find that chalcogen vacancies introduce…
Anderson localization transitions are a universal quantum phenomenon sensitive to the disorder and dimensionality of electronic systems. Over the past decades, this intriguing topic has inspired overwhelmingly more theoretical studies than…
We investigate the space distribution of carrier density and the compressibility of two-dimensional (2D) electron systems by using the local density approximation. The strong correlation is simulated by the local exchange and correlation…
The brownmillerite-type barium indate (Ba$_2$In$_2$O$_5$) is a potential electrolyte for mixed ionic-electronic conduction in solid oxide fuel cells. Revealing the defect chemistry of this material is key to understanding its ionic and…
We investigate the effects of the $\sqrt{5}\times\sqrt{5}$ Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs)$_y$Fe$_{2-x}$Se$_2$ using a three-orbital ($t_{2g}$) tight-binding Hamiltonian with generalized Hubbard…