Related papers: Designed Diamond Ground State via Optimized Isotro…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
The mechanism of appearance of exponentially large number of metastable states in magnetic phases of disordered Ising magnets with short-range random exchange is suggested. It is based on the assumption that transitions into inhomogeneous…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
Inorganic crystals are periodic, highly-symmetric arrangements of atoms in three-dimensional space. Their structures are constrained by the symmetry operations of a crystallographic \emph{space group} and restricted to lie in specific…
We present structural studies of V$_{1-x}$Cr$_x$O$_2$ (pure, 0.7% and 2.5% Cr doped) compounds at room temperature in a diamond anvil cell for pressures up to 20 GPa using synchrotron x-ray powder diffraction. All the samples studied show a…
Exact results of a mixed spin-1/2 and spin-1 Ising-Heisenberg diamond chain are obtained applying a generalized decoration-iteration transformation. Depending on the values of external field, exchange parameters and anisotropy, there exist…
We describe the properties of a pair of ultracold bosonic atoms in a one-dimensional harmonic trapping potential with a tunable zero-ranged barrier at the trap centre. The full characterisation of the ground state is done by calculating the…
Crystal strain variation imposes significant limitations on many quantum sensing and information applications for solid-state defect qubits in diamond. Thus, precision measurement and control of diamond crystal strain is a key challenge.…
The ground-state properties of the single-band triangular lattice Hubbard model with hopping anisotropy and strong interactions remain elusive so far. Here we show that twisted diamond homobilayers with band extrema at $Y$ valley can…
The Pade approximant technique and the variational Monte Carlo method are applied to determine the ground-state energy of a finite number of charged bosons in two dimensions confined by a parabolic trap. The particles interact repulsively…
The atomic orbital basis and atomic pseudopotential for electron-ion interaction in framework of density function theory used to calculate C70H84 spin polarized diamond cluster with neutral vacancy. The band gap has been found to be 1.70…
When analyzing thermodynamic and kinetic properties of crystals whose anisotropy is not large and the considered effects do not relate to the existence of singled-out directions in crystals, one may use a more simple model of an isotropic…
The excitonic behavior of anisotropic two-dimensional crystals is investigated using numerical methods. We employ a screened potential arising due to the system polarizability to solve the central-potential problem using the Numerov…
With its host of outstanding material properties, single-crystal diamond is an attractive material for nanomechanical systems. Here, the mechanical resonance characteristics of freestanding, single-crystal diamond nanobeams fabricated by an…
Using ab initio calculations, unexpected structural instability was recently found in the ground state of the U$_2$Mo compound. Instead of the unstable $I4/mmm$ structure, in this work the $P6/mmm$ ($\# 191$) space group, usually called…
The coherence characteristics of a tin-vacancy color center in diamond are investigated through optical means including coherent population trapping between the ground state orbital levels and linewidth broadening effects. Due to the large…
The spin-$\frac{1}{2}$ Heisenberg diamond chain with ferro- and antiferromagnetic exchange interactions is studied. The phase boundary in the parametric space of these interactions is determined, where the transition between the…
The recent development of bootstrap methods based on semidefinite relaxations of positivity constraints has enabled rigorous two-sided bounds on local observables directly in the thermodynamic limit. However, these bounds inevitably become…
Standard variational methods tend to obtain upper bounds on the ground state energy of quantum many-body systems. Here we study a complementary method that determines lower bounds on the ground state energy in a systematic fashion, scales…
Unit-vector fields $\nvec$ on a convex polyhedron $P$ subject to tangent boundary conditions provide a simple model of nematic liquid crystals in prototype bistable displays. The equilibrium and metastable configurations correspond to…