相关论文: First principles investigation of the strain-mode …

Despite their structural similarities, SrBi$_2$Ta$_2$O$_9$ (SBT) and SrBi$_2$Nb$_2$O$_9$ (SBN) undergo a different sequence of phase transitions. The phase diagram of SBT as a function of the temperature includes an intermediate phase…

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric…

Perovskite structure SrMnO$_3$ is a rare example of a multiferroic material where strain-tuning and/or cation substitution could lead to coinciding magnetic and ferroelectric ordering temperatures, which would then promise strong…

At a temperature of roughly 1\,K, \ce{Sr2RuO4} undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state is not even after 25…

We report neutron scattering experiments probing the influence of uniaxial strain on both the magnetic and structural order parameters in the parent iron pnictide compound, BaFe$_2$As$_2$. Our data show that modest strain fields along the…

The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB$_2$(0001) surface, has been studied by first-principles calculations. A particular…

Uniaxial strain experiments have become a powerful tool to unveil the character of unconventional phases of electronic matter. Here we propose a combination of the superconducting fitness analysis and density functional theory (DFT)…

The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…

Here a recently observed weak first order transition in doped SrTiO3 is argued to be a consequence of the coupling between strain and order parameter fluctuations. Starting with a semi-microscopic action, and using renormalization group…

We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…

The interplay between multiple bands, sizable multi-band electronic correlations and strong spin-orbit coupling may conspire in selecting a rather unusual unconventional pairing symmetry in layered Sr$_{2}$RuO$_{4}$. This mandates a…

Materials having strong coupling between different degrees of freedom such as spin, lattice, orbital, and charge are of immense interest due to their potential device applications. Here, we have stabilized the 9R phase of BaMnO3, by Sr (Ti)…

The phase transition sequence of SrBi$_2$Ta$_2$O$_9$ is investigated using a shell model with parameters fitted to first-principles calculations. We show that the complex interplay between polar and nonpolar instabilities leads to the…

Exotic quantum phenomena often emerge near an electronic delocalization transition (EDT) from an antiferromagnetic insulating phase to a strongly correlated metallic state under pressure. We report the pressure-induced structural and…

We investigate the effects of strain on superconductivity with particular reference to SrTiO$_3$. Assuming that a ferroelectric mode that softens under tensile strain is responsible for the coupling, an increase in the critical temperature…

Thermodynamic flunctuations in BaFe2As2 is addressed with a first-principles formulation of the Helmholtz energy by accounting for the mixture of various electronic states each distinguished by different spin orientation distributions. We…

Ferroelectric tungsten-based Aurivillius oxides are naturally stable superlattice structures, in which A-site deficient perovskite blocks [WnO3n+1]-2 (n = 1, 2, 3, ...) interleave with fluorite-like bismuth oxide layers [Bi2O2]+2 along the…

The body centered tetragonal structure of Sr_2RuO_4 gives rise to umklapp scattering enhanced inter-plane pair correlations in the d_{yz} and d_{zx} orbitals. Based on symmetry arguments, Hund's rule coupling, and a bosonized description of…

We present first-principles calculations of the coupling of quasiparticles to spin fluctuations in iron selenide and discuss which types of superconducting instabilities this coupling gives rise to. We find that strong antiferromagnetic…

Recent STM experiments reveal niobium diselenide to support domains of striped (1Q) charge order side-by-side with its better-known triangular (3Q) phase, suggesting that small variations in local strain may induce a quantum phase…