Related papers: First-Principles Study of Strain Effect on Thermoe…
We study lanthanum mononitride LaN by first-principles calculations. The commonly reported rock-salt structure of $Fm\bar{3}m$ symmetry for rare-earth monopnictides is found dynamically unstable for LaN at zero temperature. Using density…
Strain engineering is a very effective method to tune electronic, optical, topological and thermoelectric properties of materials. In this work, we systematically study biaxial strain dependence of electronic structures and thermoelectric…
Two-dimensional group IV transition-metal dichalcogenides have encouraging thermoelectric applications since their electronic and lattice properties can be manipulated with strain. In this paper, we report the thermoelectric parameters such…
Thermoelectric properties of the system La$_2$NiO$_{4+\delta}$ have been recently discussed [Phys. Rev. B 86, 165114 (2012)] via ab initio calculations. An optimum hole-doping value was obtained with reasonable thermopower and…
Surface and strain engineering are among the cheaper ways to modulate structure property relations in materials. Due to their compositional flexibilities, MXenes, the family of two-dimensional materials, provide enough opportunity for…
Two-dimensional transition metal dichalcogenides show great potential as promising thermoelectric materials due to their lower dimensionality, the unique density of states and quantum confinement of carriers. The effect of mechanical strain…
Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for…
Artificially engineered superlattices were designed and fabricated to induce different growth mechanisms and structural characteristics. DC sputtering was used to grow ferromagnetic (La$_{0.8}$Ba$_{0.2}$MnO$_3$) / ferroelectric…
We use first-principles electronic structure methods to calculate the electronic thermoelectric properties (i.e. due to electronic transport only) of single-crystalline bulk $n$-type silicon-germanium alloys vs Ge composition, temperature,…
The effect of strain on the resistivity and thermopower of ferromagnetic manganites has been examined based on the model that incorporates the electron-lattice interaction through the Jahn-Teller effect and an effective hopping determined…
We study the physical properties of MnAs under strain by using accurate first-principles pseudopotential calculations. Our results provide new insight on the physics of strained multilayer that are grown epitaxially on different lattice…
Various two-dimensional (2D) materials with graphene-like buckled structure emerge, and the $\beta$-phase AsP monolayer has been recently proposed to be thermodynamically stable from first-principles calculations. The studies of thermal…
In their rocksalt structure, rare-earth monosulfides offer a more stable alternative to alkali metals to attain low or negative electron affinity when deposited on various III-V and II-VI semiconductor surfaces. In this article, we first…
Strain engineering has been used to modify materials properties in ferroelectric, superconducting, and ferromagnetic thin films. The advantage of strain engineering is that it can achieve unexpected enhancement in certain properties, such…
Thermoelectric materials offer a promising route for efficient heat-to-power conversion. In search of materials functional at high and low operating temperatures, we investigate the thermoelectric properties of two-dimensional lead halide…
Strain engineering applied to carbon monosulphide monolayers allows to control the bandgap, controlling electronic and thermoelectric responses. Herein, we study the semiconductor-metal phase transition of this layered material driven by…
Graphene has emerged as a paradigmatic material in condensed matter physics due to its exceptional electronic, mechanical, and thermal properties. A deep understanding of its thermoelectric transport behavior is crucial for the development…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
We present a new way to enhance the electron-phonon coupling constant and the critical superconducting temperature of graphene, significantly beyond all reported values. Using density functional theory, we explore the application effects of…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…