Related papers: On the thermal expansion in MgSiN$_{2}$

We coupled first principles calculations and the quasiharmonic approximation combined with experiments (X-Ray diffraction and dilatometry measurements) to determine the thermal properties of NiTiSn (half-Heusler) and Ni2TiSn (Heusler)…

We investigate the temperature effect on the electronic band structure and optical absorption property of wide-band-gap ternary nitride MgSiN$_2$ using first-principles calculations. We find that electron-phonon coupling leads to a sizable…

The thermal expansion of polycrystalline MgB2 from 5-300 K is studied using high-resolution capacitance dilatometry. The thermal expansivity exhibits a small jump of -5.8x10-8 K-1 at Tc (in accord with expectations from the Ehrenfest…

In this work, we try to understand the experimental thermoelectric (TE) properties of a ZrNiSn sample with DFT and semiclassical transport calculations using SCAN functional. SCAN and mBJ provide the same band gap $E_{g}$ of $\sim$0.54 eV.…

We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN$_{2}$ and MgGeN$_{2}$ using density functional theory. In addition, we present structural properties and Raman…

Recent measurements of an unusual high thermal conductivity of around 1000 W m-1 K-1 at room temperature in cubic boron arsenide (BAs) confirm predictions from theory and suggest potential applications of this semiconductor compound for…

Using a realistic model, the mode Gruneisen parameters and the temperature dependent coefficient of linear thermal expansion are calculated for amorphous silicon. The resulting values of the Gruneisen parameters differ from the crystalline…

Inspired by some recent experiments and numerical works related to nanoresonators, we perform classical molecular dynamics simulations to investigate the thermal expansion and the ability of the device to act as a strain sensor assisted by…

Proceeding from the model of a two-dimensional elastic continuum, we describe the characteristic features of thermal expansion of graphene using an approach that goes beyond the quasi-harmonic approximation. The negative value of the…

By independently engineering strain and composition, this work demonstrates and investigates direct band gap emission in the mid-infrared range from GeSn layers grown on silicon. We extend the room-temperature emission wavelength above ~4.0…

Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…

The thermal properties of materials are critically important to various technologies and are increasingly the target of materials design efforts. However, it is only relatively recent advances in first-principles computational techniques…

We measured the absolute lengths of three single crystal silicon samples by means of an imaging Twyman-Green interferometer in the temperature range from 7 K to 293 K with uncertainties of about 1 nm. From these measurements we extract the…

In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…

The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of…

Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…

Orthorhombic-structured II-IV nitrides provide a promising opportunity to expand the material platform while maintaining compatibility with the wurtzite crystal structure of the traditional III-nitride material system. Among them,…

We present thermal conductivity measurements on very pure and dense bulk samples, as indicated by residual resistivity values as low as 0.5 mW cm and thermal conductivity values higher than 200 W/mK. In the normal state we found that the…

Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is…

The thermal expansion coefficient $\alpha$ of MgB$_2$ is revealed to change from positive to negative on cooling through the superconducting transition temperature $T_c$. The Gr\"uneisen function also becomes negative at $T_c$ followed by a…