Related papers: New Pseudo-Phase Structure for $\alpha$-Pu
The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure…
I study the structural and magnetic instabilities in LaNiO$_3$ using density functional theory calculations. From the non-spin-polarized structural relaxations, I find that several structures with different Glazer tilts lie close in energy.…
We investigate the existence of several (anti-)ferromagnetic phases in the diluted ferromagnetic Kondo-lattice model, i.e. ferromagnetic coupling of local moment and electron spin. To do this we use a coherent potential approximation (CPA)…
We present a general method of constructing \textit{in-situ} pseodopotentials from first principles, all-electron, full-potential electronic structure calculations of a solid. The method is applied to bcc Na, at equilibrium volume. The…
Perhaps the simplest approach to constructing models with sub-dimensional particles or fractons is to require the conservation of dipole or higher multipole moments. We generalize this approach to allow for moments in phase space and…
In continuation of our work in [A.P. Gantapara et al., Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
We show by quantum Monte Carlo simulations of realistic Kondo lattice models derived from electronic--structure calculations that multiple quantum critical points can be realized in Plutonium--based materials. We place representative…
Gravitational waveform modeling in self-force theory has reached a mature stage in recent years, with fast and accurate models emerging at both adiabatic (0PA) and first post-adiabatic (1PA) orders in a multiscale expansion. Here, we…
Quasicrystals are metal alloys whose noncrystallographic symmetry and lack of structural periodicity challenge methods of experimental structure determination. Here we employ quantum-based total-energy calculations to predict the structure…
In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic…
An electro-chemo-mechanical phase-field formulation is developed to simulate pitting and stress corrosion in polycrystalline materials. The formulation incorporates dependencies of mechanical properties and corrosion potential on…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…
The role of configuration mixing in the Pt region is investigated. For this chain of isotopes, the nature of the ground state changes smoothly, being spherical around mass $A\sim 174$ and $A\sim 192$ and deformed around the mid-shell N=104…
The accurate characterization of eigenmodes and eigenfrequencies of two-dimensional ion crystals provides the foundation for the use of such structures for quantum simulation purposes. We present a combined experimental and theoretical…
We explore the phase structure of a chiral model of constituent quarks and gluons implementing scale symmetry breaking at finite temperature and chemical potential. In this model the chiral dynamics is intimately linked to the trace anomaly…
We investigate the dynamics in the logarithmic galactic potential with an analytical approach. The phase-space structure of the real system is approximated with resonant detuned normal forms constructed with the method based on the Lie…
We study the ground state phase diagram of a frustrated spin-1/2 four-leg tube. Using a variety of complementary techniques, namely density matrix renormalization group, exact diagonalization, Schwinger boson mean field theory, quantum…
Crystal structures of simple metals and binary alloy phases based on the close-packed hexagonal structure are analyzed within the model of Fermi sphere-Brillouin zone interactions to understand distortions and superlattices. Examination of…
Recently, a covalent-like quasi-bonding was unveiled for the inter-chain interaction in a promising semiconductor, few-layer Tellurium. Such quasi-bond offers comparable bond lengths and strengths with those of a typical Te-Te covalent…