Related papers: Transition metal oxides using quantum Monte Carlo
The bond dissociation energies of a set of 44 3d transition metal-containing diatomics are computed with phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) utilizing a correlated sampling technique. We investigate molecules with H, N,…
The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…
We perform a systematic quantum Monte Carlo study of the pairing correlation in the $S_4$ symmetric microscopic model for iron-based superconductors. It is found that the pairing with an extensive s-wave symmetry robustly dominates over…
A detailed and systematic density-functional theory (DFT) study of a series of early transition-metal carbides (TMC's) in the NaCl structure is presented. The focus is on the trends in the electronic structure and nature of bonding, which…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…
Over 90 % of all chemical manufacture uses a solid catalyst. Related work thus responds to major societal demand. This study is of water-gas shift on platinum for hydrogen production. The close-packed Pt(111) surface catalyses this process.…
We investigate the quantum phase transitions of a disordered nanowire from superconducting to metallic behavior by employing extensive Monte Carlo simulations. To this end, we map the quantum action onto a (1+1)-dimensional classical XY…
We present the complete phase diagram for one-dimensional binary mixtures of bosonic ultracold atomic gases in a harmonic trap. We obtain exact results with direct numerical diagonalization for small number of atoms, which permits us to…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We consider the idea of bond ordering as a model for glass transition: a generic covalently bonded liquid may substantially reduce its energy through bond ordering, without undergoing significant structural order. This concept is developed…
Loop arrangements and their quantum superpositions describe several interesting many-particle states. We propose that they also describe bonding in a class of transition metal dichalcogenides. We present an effective quantum loop model for…
We study theoretically the electronic states in a $5d$ transition metal oxide Na$_2$IrO$_3$, in which both the spin-orbit interaction and the electron correlation play crucial roles. Tight-binding model analysis together with the…
We present a study of the local structure of high pressure hydrogen around the liquid-liquid transition line based on results from the Coupled Electron-Ion Monte Carlo method. We report results for the Equation of State, for the radial…
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are often strongly correlated, which has led to a proliferation…
Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the energy input compensated by metal-hydrogen bond formation.…
Correlated electrons in transition metal oxides (TMOs) exhibit a variety of emergent phases. When TMOs are confined to a single-atomic-layer thickness, experiments so far have shown that they usually lose diverse properties and become…
We present an extension of Cluster Perturbation Theory to include many body correlations associated to local e-e repulsion in real materials. We show that this approach can describe the physics of complex correlated materials where…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
Pyrochlore oxides with chemical formula of A2B2O7 exhibit a diverse range of electronic properties as a representative family of quantum materials. These properties mostly stem from strong electron correlations at the transition metal B…
The magnetic properties of Mn-doped ZnO semi-conductor have been investigated using the Monte Carlo method within the Ising model. The temperature dependences of the spontaneous magnetization, specific heat and magnetic susceptibility have…