相关论文: First-principles based Monte Carlo modeling of oxy…

Motivated by recent angle-resolved photoemission spectroscopy (ARPES) observations of a highly metallic two-dimensional electron gas (2DEG) at the (001) vacuum-cleaved surface of SrTiO3 and the subsequent discussion on the possible role of…

We suggest here the method of the mapping of DFT calculations on the multiorbital model in a following way: the parameters of the formulated multiorbital model should be determined from the requirement that the self-consistent charge and…

The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic…

The origin of the $3 \times 1$ reconstruction observed in epitaxial LaCoO$_{3}$ films on SrTiO$_3(001)$ is assessed by using first-principles calculations including a Coulomb repulsion term. We compile a phase diagram as a function of the…

Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…

SrTiO$_{3}$, a quantum paraelectric, becomes a metal with a superconducting instability after removal of an extremely small number of oxygen atoms. It turns into a ferroelectric upon substitution of a tiny fraction of strontium atoms with…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…

Nominally pure nanocrystalline KTaO3 was thoroughly investigated by micro-Raman and magnetic resonance spectroscopic techniques. In all samples the defect driven ferroelectricity and magnetism are registered. Both ordering states are…

In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…

We present an inexpensive first-principles approach for describing quantum paraelectricity that combines density functional theory (DFT) treatment of the electronic subsystem with quantum mechanical treatment of the ions through solution of…

We employed the recently developed density functional tight binding (DFTB) method's Hamiltonian, GFN1-xTB, for modeling the mixed termination in Ti$_{{\rm2}}$C MXene, namely three types of termination by combining -O and -OH, -O and -F, as…

The stationary functional of the all-electron density functional plus dynamical mean field theory (DFT+DMFT) formalism to perform free energy calculations and structural relaxations is implemented for the first time. Here, the first order…

Due to the resource criticality of rare-earths (RE), an alternative to the well-known Nd$_2$Fe$_{14}$B magnets with a lower amount of critical elements is required. In this work, density functional theory (DFT) calculations to investigate…

The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…

We present theoretical evidence for local magnetic moments on Ti3+ ions in oxygen-deficient anatase and rutile TiO2 observed in a recent experiment [S. Zhou, et al., Phys. Rev. B 79, 113201 (2009)]. Results of our first-principles GGA+U…

We use density-functional theory with the local-density approximation to study the structural and ferroelectric properties of SrTiO$_3$ under misfit strains. Both the antiferrodistortive (AFD) and ferroelectric (FE) instabilities are…

A comparative study of the non-equilibrium magnetic phenomena (magnetic blocking, memory, exchange bias and aging effect) has been presented for ferrimagnetic Co$_{1.75}$Fe$_{1.25}$O$_4$ (CFO) and its composite with non-magnetic BaTiO$_3$…

We present a detailed mean-field study to address the fundamental discrepancy in the ground state magnetization of $\mathrm{Sr_{2}CoO_{4}}$ (SCO). In contrast to the ferromagnetic metallic ground state obtained from density functional…

Density functional theory (DFT) calculations are used to study the magnetic and ferroelectric properties of Sr$_{1-x}$Ba$_{x}$MnO$_3$, with focus on $x=0.5$, under isotropic volume expansion/compression and biaxial strain. Our results…

Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…