相关论文: Experimental and theoretical electronic structure …
Solar cells based on a light absorbing layer of the organometal halide perovskite CH$_3$NH$_3$PbI$_3$ have recently reached 15% conversion efficiency, though how these materials work remains largely unknown. We analyse the electronic…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
Electronic structures of single crystalline black phosphorus were studied by state-of-art angleresolved photoemission spectroscopy. Through high resolution photon energy dependence measurements, the band dispersions along out-of-plane and…
We have performed an extensive test of the ability of density functional theory within several approximations for the exchange-correlation functional, local density approximation+Hubbard $U$ and local density approximation + dynamic mean…
The intricate fine structure of Kikuchi diffraction plays a vital role in probing phase transformations and strain distributions in functional materials, particularly in electron microscopy. Beyond these applications, it also proves…
We have elucidated the nature of the electron correlation effect in uranium compounds by imaging the partial $\mathrm{U}~5f$ density of states (pDOS) of typical itinerant, localized, and heavy fermion uranium compounds by using the…
High-energy (h$\nu$ = 5.95 keV) synchrotron Photoemission spectroscopy (PES) is used to study bulk electronic structure of Na$_{0.35}$CoO$_{2}$.1.3H$_{2}$O, the layered superconductor. In contrast to 3-dimensional doped Co oxides, Co…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
The properties of the Kohn-Sham (KS) exchange potential for open systems in thermodynamical equilibrium, where the number of particles is non-conserved, are analyzed with the Optimized Effective Potential (OEP) method of Density Functional…
We numerically examine mixtures of circularly moving and passive disks as a function of density and active orbit radius. For low or intermediate densities and/or small orbit radii, the system can organize into a reversible partially phase…
Nowadays it has become feasible to perform angle-resolved photoemission spectroscopy (ARPES) measurements of transition-metal oxides with three-dimensional perovskite structures owing to the availability of high-quality single crystals of…
Quantum chemistry methods exploiting density-functional approximations for short-range electron-electron interactions and second-order M{{\o}}ller-Plesset (MP2) perturbation theory for long-range electron-electron interactions have been…
We investigate quasiparticle relaxation dynamics in URu$_{2-x}$Fe$_{x}$Si$_{2}$ single crystals using ultrafast optical-pump optical-probe (OPOP) spectroscopy as a function of temperature ($T$) and Fe substitution ($x$), crossing from the…
In this work we propose two new, closely related, efficient basis sets for the electronic structure problem. The basis sets are based on the Muffin Tin Orbital (MTO) idea that the eigenstates of the Khon Sham (KS) Hamiltonian may we be…
Based on the analysis of a two-orbital Hubbard model within a mean-field approach, we propose a mechanism for an orbital selective phase transition (OSPT) where coexistence of localized and itinerant electrons can be realized. We show that…