相关论文: Density functionals and half-metalicity in La2/3Sr…

Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…

A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…

A spectroscopic method is applied to measure the inelastic quasi-particle relaxation rate in a disordered Fermi liquid. The quasi-particle relaxation rate, $\gamma$ is deduced from the magnitude of fluctuations in the local density of…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

We report a comprehensive electronic structure investigation of the paramagnetic (PM), the large moment antiferromagnetic (LMAF), and the hidden order (HO) phases of URu$_2$Si$_2$. We have performed relativistic full-potential calculations…

Recent density functional theory (DFT) calculations for KFe2As2 have shown to be insufficient to satisfactorily describe angle-resolved photoemission (ARPES) measurements as well as observed de Haas van Alphen (dHvA) frequencies. In the…

Density functional calculations within the weighted density approximation (WDA) are presented for YH$_3$ and LaH$_3$. We investigate some commonly used pair-distribution functions G. These calculations show that within a consistent density…

The electronic structure of La 7/8 Sr 1/8 MnO 3 was studied by using the rotation-invariant LSDA (Local Spin Density Approximation)+U formalism. We found the specific kind of charge and orbital order for ferromagnetic insulating solution in…

We present density functional theory calculations of phosphorus dopants in bulk silicon and of several properties relating to their use as spin qubits for quantum computation. Rather than a mixed pseudopotential or a Heitler-London…

We investigated the local density of states (LDOS) of a normal metal (N) in good electrical contact with a superconductor (S) as a function of the distance $x$ to the NS interface. The sample consists of a pattern of alternate stripes of Au…

We analyse the effects of doping Holmium impurities into the full-Heusler ferromagnetic alloy Co$_2$MnSi. Experimental results, as well as theoretical calculations within Density Functional Theory in the "Local Density Approximation plus…

Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…

The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…

Using first-principles calculations, we studied Mn$_2$RuZ (Z=Al, Ga, Si, Ge) and their heterojunctions with MgO along (001) direction. All these alloys possess Hg$_2$CuTi-type inverse Heusler alloy structure and ferrimagnetic ground state.…

The recent transport measurement of La$_3$Ni$_2$O$_7$ uncover a "right-triangle" shape of the superconducting dome in the pressure-temperature (P-T) phase diagram. Motivated by this, we perform theoretical first-principles studies of…

We study spin 3/2 fermionic cold atoms with attractive interactions confined in a one-dimensional optical lattice. Using numerical techniques, we determine the phase diagram for a generic density. For the chosen parameters, one-particle…

The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…

Analysis of the band structure of TiS$_3$ single-layers suggests the possibility of changing their physical behaviour by injecting electron carriers. The anisotropy of the valence and conduction bands is explained in terms of their complex…

The topological Weyl semimetal CaSn3, belonging to the AuCu3 type cubic structure, is an important electronic system to investigate both from the point of view of fundamental physics and prospective applications. In this work, we have…

We have carried out first principles, all-electron computations of the magnetic momentum density $\rho_{mag}({\mathbf p})$ and magnetic Compton profiles (MCPs) for momentum transfer along the [100], [001], and [110] directions in…