相关论文: First-Principles Study of Correlation Effects in V…

The polycrystalline Sm2MgMnO6 (SMMO) was synthesized at 1173K by means of sol-gel technique. Rietveld refine-ment of X-ray diffraction (XRD) pattern confirmed the formation of a single phase monoclinic structure with space group P21/n. The…

A new cumulant-based $GW$ approximation for the retarded one-particle Green's function is proposed, motivated by an exact relation between the improper Dyson self-energy and the cumulant generating function. Qualitative aspects of this…

We theoretically propose and numerically demonstrate that perfect feeding of a polaritonic system with full electromagnetic energy under one-port beam incidence, referred to as polaritonic critical coupling, can be achieved in a hybrid…

We calculated the optical response of metallic and insulating VO2 using the LDA approach. The band structure calculation was based in the full-potential linear-muffin-tin method. The imaginary part of the dielectric function e2(w) is…

We determine the electronic structure and phase stability of paramagnetic V$_2$O$_3$ at the Mott-Hubbard metal-insulator phase transition, by employing a combination of an ab initio method for calculating band structures with dynamical…

In van der Waals (vdW) heterostructures formed by stacking two monolayer semiconductors, lattice mismatch or rotational misalignment introduces an in-plane moir\'e superlattice. While it is widely recognized that a moir\'e superlattice can…

The electronic structure of molecules on metal surfaces is largely determined by hybridization and screening by the substrate electrons. As a result, the energy levels are significantly broadened and molecular properties, such as vibrations…

We present a systematic investigation of the crystal and electronic structure and the magnetic properties above and below the metal-insulator transition of ball-milled VO$_2$ nanoparticles and VO$_2$ microparticles. For this research, we…

Electronic structure of layered van der Waals ferromagnet CrI$_{3}$ is studied with self consistent diagrammatic approaches beyond GW approximation. Considerable improvement in the calculated band gap as compared to the non-self-consistent…

We present a comparison of various approximations to self-consistency in the GW method, including the one-shot G0W0 method, different quasiparticle self-consistency schemes, and the fully self-consistent GW (scGW) approach. To ensure an…

We use time- and energy-resolved optical spectroscopy to investigate the coupling of electron-hole excitations to the magnetic environment in the relativistic Mott insulator Na$_2$IrO$_3$. We show that, on the picosecond timescale, the…

Quantum particles on a lattice with competing long-range interactions are ubiquitous in physics. Transition metal oxides, layered molecular crystals and trapped ion arrays are a few examples out of many. In the strongly interacting regime,…

We examine the competition and relationship between an antiferromagnetic (AF) Mott insulating state and a d_{x^2-y^2} superconducting (SC) state in two dimensions using semi-analytical, i. e. diagrammatic calculations of the t-U-W model.…

The electronic and atomic structure of a bulk 2D layered van-der-Waals compound CdPS3 was studied in the low (R3) and room (C2/m) temperature phases using first-principles calculations within the periodic linear combination of atomic…

Quasi-one-dimensional electron systems display intrinsic instability towards long-range ordered phases at sufficiently low temperatures. The superconducting orders are of particular interest as they can possess either singlet or triplet…

DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

A burning question in the emerging field of spin-orbit driven insulating iridates, such as Na2IrO3 and Li2IrO3 is whether the observed insulating state should be classified as a Mott-Hubbard insulator derived from a half-filled relativistic…

We have investigated the electronic structure of Sr2IrO4 within the density-functional theory using the generalized gradient approximation while taking into account strong Coulomb correlations in the framework of the fully relativistic…

Hybrid structures incorpora1ng both III-nitride and Transi1on Metal Dichalcogenide (TMD) semiconductors have strong applica1on poten1al for light harves1ng and optoelectronics. Here we have inves1gated the proper1es of hybrid structures…