相关论文: Hydrogen Impurity in Yttria: \textit{Ab-Initio} St…
We investigate the charge density wave phase in the strongly correlated Hubbard model without any other broken symmetry phase. Starting from the atomic Hamiltonian with no hopping, we generate quasiparticle operators corresponding to holons…
We present a comprehensive study of the electronic structure of the layered semiconductor InSe using density functional theory. We calculate the band structure of the monolayer and bulk material with the band gap corrected using hybrid…
The description of the properties of liquid Helium is a challenge for any microscopic many-body theory. In this context, we study the ground state and the excitation spectrum of one $^3$He impurity in liquid $^4$He at T=0 with the aim of…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
High-pressure superhydrides have attracted much attention due to their high superconducting critical temperatures ($T_\text{c}$s). Herein, density functional theory (DFT) calculations are used to study the structures and properties,…
We discuss a hopping model of electrons between idealized molecular sites with local orbital degeneracy and dynamical Jahn-Teller effect, for crystal field environments of sufficiently high symmetry. For the Mott-insulating case (one…
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained electric displacement field D. We find that in YMnO3 the…
We determine the relative ionization of deuterium and hydrogen in low metallicity damped Lyman-alpha (DLA) and sub-DLA systems using a detailed suite of photoionization simulations. We model metal-poor DLAs as clouds of gas in pressure…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
We study the electronic and structural properties of substitutional impurities of graphenelike nanoporous materials C$_2$N, $tg$-, and $hg$-C$_3$N$_4$ by means of density functional theory calculations. We consider four types of impurities;…
We improve a lattice model of water introduced by Sastry, Debenedetti, Sciortino, and Stanley to give insight on experimental thermodynamic anomalies in supercooled phase, taking into account the correlations between intra-molecular…
Electrides are an emerging class of materials with highly-localized electrons in the interstices of a crystal that behave as anions. The presence of these unusual interstitial quasi-atom (ISQ) electrons leads to interesting physical and…
We establish an experimental method for a detailed investigation of inelastic collisional properties between ytterbium (Yb) in the metastable ${}^3\mathrm{P}_2$ state and ground state lithium (Li). By combining an optical lattice and a…
The question of stability against diffusional mixing at the prototypical LaAlO3/SrTiO3(001) interface is explored using a multi-faceted experimental and theoretical approach. We combine analytical methods with a range of sensitivities to…
The formation of hydrogen-bonded organic nano-structures and the role of the substrate lattice thereby were investigated by scanning tunneling microscopy. The self-organization of 5,10,15,20-tetra(p-hydroxyphenyl)porphyrin (H2THPP)…
Recent studies have demonstrated that higher than two-body bath-impurity correlations are not important for quantitatively describing the ground state of the Bose polaron. Motivated by the above, we employ the so-called Gross Ansatz (GA)…
We present studies of an effective model which is a simple generalization of the standard model of a local pair superconductor with on-site pairing (i.e., the model of hard core bosons on a lattice) to the case of finite pair binding…
We numerically study the relaxation dynamics of impurity-host systems, focusing on the presence of long-lived metastable states in the non-equilibrium dynamics after an initial excitation of the impurities. In generic systems, an excited…
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…