Related papers: Understanding and controlling the work function of…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
In this study, we investigate the structural properties, chemical stability, and electronic, optical, and thermoelectric properties of $\mathrm{Sr_2PrSbO_6}$ using first-principles calculations based on Density Functional Theory (DFT). The…
Adsorption of CO at the Sr$_3$Ru$_2$O$_7$(001) surface was studied with low-temperature scanning tunneling microscopy (STM) and density functional theory. In situ cleaved single crystals terminate in an almost perfect SrO surface. At 78 K,…
This work presents a machine learning approach to predict novel perovskite oxide materials in the Pr-Al-O and Pr-Sc-O compound families with the potential for photoluminescence applications. The predicted materials exhibit a large bandgap…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface…
We report here ab initio density functional theory (DFT) calculations of structural, elastic, Peierls stress, thermodynamic and optical properties of RRh3B (R = Y, Zr and Nb) using the plane wave psedudopotential method. The materials…
Perovskite alkaline earth stannates, such as $BaSnO_3$ and $SrSnO_3$, showing light transparency and high electrical conductivity (when doped), have become promising candidates for novel optoelectrical devices. Such devices are mostly based…
The discovery and design of new materials which can efficiently catalyze the oxygen reduction and evolution reactions at reduced temperatures is important for facilitating the widespread adoption of fuel cell and electrolyzer technologies.…
The electronic structure of SrTiO3(001) surfaces was studied using scanning tunneling spectroscopy and density-functional theory. With high dynamic range measurements, an in-gap transition level was observed on SrO-terminated surfaces, at…
We use angle-resolved photoemission to map the Fermi surface and quasiparticle dispersion of bulk-like thin films of SrMoO$_3$ grown by pulsed laser deposition. The electronic self-energy deduced from our data reveals weak to moderate…
Thermionic electron emission cathodes are critical components of various high power and high frequency vacuum electronic devices, electron microscopes, e-beam lithographic devices, and thermionic energy converters, which all demand an…
The work function is the key surface property that determines how much energy is required for an electron to escape the surface of a material. This property is crucial for thermionic energy conversion, band alignment in heterostructures,…
This work focuses on the layered perovskite Sr$_2$NbO$_4$, a 4$d$ analogue of Sr$_2$VO$_4$, which remains an unsolved puzzle with a possible intriguing hidden magnetic order. Using density functional theory (DFT) calculations, we…
Transition-metal perovskite oxides exhibit moderately correlated metallic phases, several of which exhibit a $T^2$ resistivity scaling up to temperatures far exceeding the regime where Fermi-liquid electron-electron scattering is expected…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
Density functional theory (DFT) calculations are performed to predict the structural, electronic and magnetic properties of electrically neutral or charged few-atomic-layer (AL) oxides whose parent systems are based on polar perovskite…
Perovskite rhodates are characterized by intermediate strengths of both electronic correlation as well as spin-orbit coupling (SOC) and usually behave as moderately correlated metals. A recent publication (Phys. Rev. B 95, 245121(2017)) on…
Recent advancements in dislocation engineering are reshaping the traditional view towards ceramics being brittle. Here, we use KTaO3 (KTO), a perovskite oxide that is newly discovered with room-temperature bulk plasticity, and demonstrate…
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…