Related papers: Understanding the pseudocapacitance of RuO2 from j…
Double hybrid density functional theory arguably sits on the seamline between wavefunction methods and DFT: it represents a special case of Rung 5 on the "Jacobs Ladder" of John P. Perdew. For large and chemically diverse benchmarks such as…
Recent experimental study on Bi$_2$Sr$_2$CaCu$_2$O$_{8+x}$ superconductors has revealed an unexpected quantum phase transition from superconducting state to insulatinglike state under pressure [Zhou et al., Nat. Phys. 18, 406 (2022)]. To…
We study the electrode polarization behaviour of different Na-Ca-phosphosilicate glasses by measuring the differential capacitance between blocking Pt electrodes. At low applied dc bias voltages, we detect a linear capacitance regime with…
In the unconventional superconductor Sr$\mathsf{_2}$RuO$\mathsf{_4}$, unusual first-order superconducting transition has been observed in the low-temperature and high-field region, accompanied by a four-fold anisotropy of the in-plane upper…
Cu$_2$O has appealing properties as an electrode for photo-electrochemical water splitting, yet its practical performance is severely limited by inefficient charge extraction at the interface. Using hybrid DFT calculations, we investigate…
We investigate energetic and electronic properties of TiS2 , an archetypal van der Waals (vdW) material, from first principles, in the framework of the Density Functional Theory (DFT). In this system a recent experimental study showed a…
We propose the model for magnetic properties of the magnetic superconductor RuSr$_{2}$GdCu$_{2}$O$_{8}$, which incorporates the theory of the superconducting/ferromagnetic multilayers. The transition line $T_{d}(h)$, on which the Josephson…
We introduce a combined density functional theory (DFT) and non-equilibrium Green's function (NEGF) framework to compute the capacitance of nanocapacitors and directly extract the dielectric response of a sub-nanometer dielectric under…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Surface oxides are associated with two-level systems (TLSs) that degrade the performance of niobium-based superconducting quantum computing devices. To address this, we introduce a predictive framework for selecting metal capping layers…
A detailed study of the effect caused by the partial substitution of Ru by Ir on the magnetic and superconducting properties of the ruthenocuprate Ru(1-x)Ir(x)Sr2GdCu2o8; 0 <= x <= 0.10; is presented. The combined experimental results of…
We propose that the observed low density ``insulating'' phase of a 2D semiconductor system, with the carrier density being just below ($n < n_c$) the so-called critical density where the derivative of resistivity changes sign at low…
We present the results of a density functional theory (DFT) investigation of the surfaces of rutile-like vanadium dioxide, VO2(R). We calculate the surface energies of low Miller index planes, and find that the most stable surface…
Transition metal dichalcogenides like MoS2 can exist many phases like the semiconducting 2H and the metallic 1T phases which have shown intriguing properties for energy and electrocatalytic applications. However, the 2H and 1T phases…
Recently, charge density fluctuations or charge fluxes attract strong interests in understanding the unconventional superconductivity. In this paper, a new emergent configuration in cuprates is identified by density functional theory…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
Cu-based electrocatalysts exhibits enormous potential for electrochemical CO2 conversion to added-value products. However, high selectivity, specially towards C2+ products, remains a critical challenge for its implementation in commercial…
The structure of dilute electrolyte solutions close to a surface carrying a spatially inhomogeneous surface charge distribution is investigated by means of classical density functional theory (DFT) within the approach of fundamental measure…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…