Related papers: Electronic structure of $\boldsymbol{\alpha}$-RuCl…
The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…
Motivated by the physics of spin-orbital liquids, we study a model of interacting Dirac fermions on a bilayer honeycomb lattice at half filling, featuring an explicit global SO(3)$\times$U(1) symmetry. Using large-scale auxiliary-field…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
We determine conditions on the filling of electrons in a crystalline lattice to obtain the equivalent of a band insulator -- a gapped insulator with neither symmetry breaking nor fractionalized excitations. We allow for strong interactions,…
The magnetic Gilbert damping and spin-orbital to charge interconversion phenomenon play vital role in controlling the modern spintronics device performances. Though the ferromagnets (FMs) and heavy metals (HMs) are considered to be the key…
An exact study of charge-spin separation, pairing fluctuations and pseudogaps is carried out by combining the analytical eigenvalues of the four-site Hubbard clusters with the grand canonical and canonical ensemble approaches in a…
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results…
The structural and magnetic properties of spinel compounds $CoB_2O_4$ (B=Cr,Mn and Fe) are studied using the DFT+U method and generalized gradient approximation (GGA). We concentrate on understanding the trends in the properties of these…
Strong electron correlation and spin-orbit coupling (SOC) provide two non-trivial threads to condensed matter physics. When these two strands of physics come together, a plethora of quantum phenomena with novel topological order have been…
The impacts of both exchange interaction and electron correlation, as well as their combined impact, on electron elastic scattering off a semifilled shell Mn(...$3d^{5}$$4s^{2}$, $^{6}S$) atom are theoretically studied in the electron…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
Dimethylammonium copper (II) chloride (also known as DMACuCl3 or MCCL) is a low dimensional S=1/2 quantum spin system proposed to be an alternating ferro-antiferromagnetic chain with similar magnitude ferromagnetic (FM) and…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Mott insulators with spin-orbit entangled j=1/2 moments host intriguing magnetic properties. The j=1/2 wave function requires cubic symmetry, while a noncubic crystal field mixes j=1/2 and 3/2 character. Spectroscopic studies of $5d^5$…
Electron elastic scattering off a spin-polarized Cr(...$3d^{5}4s^{1}$, $^{7}S$) atom is theoretically studied in the region of electron energies up to $15$ eV using both a one-electron "spin-polarized" Hartree-Fock and multielectron…
Competition and cooperation between electron correlation and relativistic spin-orbit coupling give rise to diverse exotic quantum phenomena in solids. An illustrative example is spin-orbit entangled quantum liquids, which exhibit remarkable…
Projector Quantum-Monte-Carlo Method is used to examine effects of the spin-independent $U_{fd}$ as well as spin-dependent $J_z$ Coulomb interaction between the localized $f$ and itinerant $d$ electrons on the stability of various types of…
Here, we report orbital-free density-functional theory (OF DFT) molecular dynamics simulations of the displacement cascade in aluminum. The electronic effect is our main concern. The displacement threshold energies are calculated using OF…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
We report a $^{35}$Cl nuclear magnetic resonance study in the honeycomb lattice, $\alpha$-RuCl$_3$, a material that has been suggested to potentially realize a Kitaev quantum spin liquid (QSL) ground state. Our results provide direct…