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The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Ferroelectric GeTe is unveiled to exhibit an intriguing multiple non-trivial topology of the electronic band structure due to the existence of triple-point and type-II Weyl fermions, which goes well beyond the giant Rashba spin splitting…
Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$,…
Under external stimuli, lead halide perovskites exhibit large atomic fluctuations, impacting optical and electron transport properties that affect device performance in operational settings. However, a thorough understanding of the atomic…
In contrary to widely spread view about the substantial delocalization of f electrons in heavy- fermion (h-f) compounds it is argued that h-f phenomena can be understood with localized f electrons. Then the role of crystal-field…
The possible explanation of the long-range proximity effect observed in the single-crystalline cobalt nanowire sandwiched between two tungsten superconducting electrodes [Wang, M. \textit{et al}. \textit{ Nat. Phys}. \textbf{6}, 389 (2010)]…
We consider a system of spherical particles interacting by means of a pair potential equal to a finite constant for interparticle distances smaller than the sphere diameter and zero outside. The model may be a prototype for the interaction…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
In this work we present crystal structure determination of two elusive polymorphs of furazidin, an antibacterial agent, employing a combination of crystal structure prediction (CSP) calculations and NMR crystallography approach. Two…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
X-ray diffraction studies on a Pb(Zn$_{1/3}$Nb$_{2/3}$)O$_3$ (PZN) single crystal sample show the presence of two different structures. An outer-layer exists in the outer most $\sim$ 10 to 50~$\mu$m of the crystal, and undergoes a…
The electron energy-loss function of graphite is studied for momentum transfers q beyond the first Brillouin zone. We find that near Bragg reflections the spectra can change drastically for very small variations in q. The effect is…
Disordered hyperuniform systems are exotic states of matter that completely suppress large-scale density fluctuations like crystals, and yet possess no Bragg peaks similar to liquids or glasses. Such systems have been discovered in a…
Crystal chemistry of M(BH4)n, where M is a 2nd-4th period element, is reviewed. It is shown that except certain cases, the BH4 group has a nearly ideal tetrahedral geometry. Corrections of the experimentally determined H-positions,…
Materials with tunable topological features, simple crystal structure and flexible synthesis, are in extraordinary demand towards technological exploitation of unique properties of topological nodal points. The controlled design of the…
We theoretically analyze the surface density of states of heavy fermion materials such as CeCoIn$_5$. Recent experimental progress made it possible to locally probe the formation of heavy quasi-particles in these systems via scanning…
The influence of an external field acting differently on the two constituents of a binary colloidal mixture performing Brownian dynamics is investigated by computer simulations and a simple theory. In our model, one half of the particles…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
Crucial to gaining control over crystallisation in multicomponent materials or accurately modelling rheological behaviour of magma flows is to understand the mechanisms by which crystal nuclei form. The microscopic nature of such nuclei,…
The structural and electronic properties of Rutherfordium, the newest group IV B element, have been evaluated by first principles density functional theory in scalar relativistic formalism with and without spin-orbit coupling and compared…