相关论文: Ab initio study of the strain dependence of thermo…
Kondo insulator FeSb$_2$ with large Seebeck coefficient would have potential in thermoelectric applications in cryogenic temperature range if it had not been for large thermal conductivity $\kappa$. Here we studied the influence of…
We present an experimental study of the superconducting properties of NiBi3 as a function of pressure by means of resistivity and magnetization measurements and combine our results with DFT calculations of the band structure under pressure.…
In this first-principles study, we investigated the thermoelectric properties of the full-Heusler compound CsK$_2$Sb at different compressive strains. This material exhibits a valence band structure with significant effective mass…
Much of the focus of modern condensed matter physics concerns control of quantum phases with examples that include flat band superconductivity in graphene bilayers, the interplay of magnetism and ferroelectricity, and induction of…
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…
The large spin-orbit coupling in iridium oxides plays a significant role in driving novel physical behaviors, including emergent phenomena in the films and heterostructures of perovskite and Ruddlesden-Popper iridates. In this work, we…
The impact of epitaxial strain on the structural, electronic, and thermoelectric properties of p-type transparent Sr-doped LaCrO3 thin films has been investigated. For this purpose, high-quality fully strained La0.75Sr0.25CrO3 (LSCO)…
By performing first-principles calculations, we systematically explore the effect of epitaxial strain on the structure and properties of multiferroic TbMnO3. We show that, although the unstrained bulk TbMnO3 displays a non-collinear…
Computing the temperature and stress dependence of the full elastic constant tensor from first-principles in non-cubic materials remains a challenging problem. Here we circumvent the aforementioned challenge via the generalized…
We report the effect of epitaxial strain on the magnitude and retention of the ferroelectric field effect in high quality PbZr$_{0.3}$Ti$_{0.7}$O$_3$ (PZT)/3.8-4.3 nm Sm$_{0.5}$Nd$_{0.5}$NiO$_3$ (SNNO) heterostructures grown on (001)…
We investigate the effect of epitaxial strain on the Mott metal-insulator transition (MIT) in perovskite systems with d^1 and d^2 electron configuration of the transition metal (TM) cation. We first discuss the general trends expected from…
We predict high thermoelectric efficiency in the layered perovskite La$_2$Ti$_2$O$_7$, based on calculations (mostly ab-initio) of the electronic structure, transport coefficients, and thermal conductivity in a wide temperature range. The…
Considering screeening of electron scattering interactions in terms of the finite-temperature STLS theory and solving the linearized Boltzmann equation (with no appeal to a relaxation time approximation), we present a theoretical analysis…
Piezoelectricity is inherent only in noncentrosymmetric materials, but a piezoelectric response can also be obtained in centrosymmetric crystals if subjected to inhomogeneous deformation. This phenomenon, known as flexoelectricity, affects…
A combined experimental and computational investigation of coupling between polarization and epitaxial strain in highly polar ferroelectric PbZr_0.2Ti_0.8O_3 (PZT) thin films is reported. A comparison of the properties of relaxed…
Strain is commonly used in metal-oxide-semiconductor technologies to boost on-state performance. This booster has been in production for at least a decade. Despite this, a systematic study of the impact of strain on off-state leakage…
Orbital degrees of freedom can have pronounced effects on the fundamental properties of electrons in solids. In addition to influencing bandwidths, gaps, correlation strength and dispersion, orbital effects have also been implicated in…
Mechanical strain presents an effective control over symmetry-breaking phase transitions. In quantum paralelectric SrTiO3, strain can induce the ferroelectric transition via modification of local Ti potential landscape. However, brittle…
Since its original prediction 25 years ago, room-temperature out-of-plane ferroelectricity in compressively strained SrTiO3 remains an ongoing pursuit. In this work, we investigate the structural, electrical and electromechanical properties…
The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO$_{3}$ (STO) are calculated using density functional theory and many-body perturbation theory. Anisotropic strains are shown to reduce the gap by…