Infrared reflectance spectrum of BN calculated from first principles

  title={Infrared reflectance spectrum of BN calculated from first principles},
  author={Yongqing Cai and Litong Zhang and Qingfeng Zeng and Laifei Cheng and Yongdong Xu},
  journal={Solid State Communications},
Abstract Using the linear response theory, vibrational and dielectric properties are calculated for c -BN, w -BN and h -BN. Calculations of the zone-center optical-mode frequencies (including LO–TO splittings) are reported. All optic modes are identified and excellent agreement is found between the theory and experimental results. The static dielectric tensor is decomposed into contributions arising from individual infrared-active phonon modes. It is found that all the structures have a smaller… Expand
First-principles study of the dielectric properties and infrared reflectance spectrum of Y2O3
Abstract Yttrium oxide is an important laser and infrared optical material. The structural, vibrational and dielectric properties of Y 2 O 3 are calculated from first principles using the plane-waveExpand
Vibrational and dielectric properties of AlN:a first- principles study
Abstract The vibrational and dielectric properties of zinc-blende aluminum nitride (B3-AlN) were investigated within the framework of density functional perturbation theory. The phonon frequencies atExpand
First principles study of the vibrational, dielectric and thermal properties of SrClF
Abstract SrClF is an important optical crystal and has many technological applications. In this work, vibrational, dielectric and thermal properties of SrClF were investigated by density functionalExpand
Vibrational and dielectric properties of magnesium aluminate spinel: A first-principles study
Abstract The vibrational and dielectric properties of MgAl 2 O 4 are investigated within the framework of density functional perturbation theory. Results of phonon frequencies at the Brillouin zoneExpand
First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM = Ti, Zr and Hf)
Abstract The structural, vibrational, phonon and thermodynamic properties of TiC, ZrC and HfC have been investigated by first-principles calculations using the plane-wave pseudopotential method. TheExpand
Mid-infrared optical properties of pyrolytic boron nitride in the 390–1050 °C temperature range using spectral emissivity measurements
Abstract This paper shows a systematic experimental and theoretical study on the temperature dependence of the infrared optical properties of pyrolytic boron nitride (pBN), from 390 to 1050 °C forExpand
Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation
Abstract Density functional theory can be used to interpret and predict spectroscopic properties of solid-state materials. The relevant computational solutions are usually available in disparate DFTExpand
Theoretical study of electronic and optical properties of BN, GaN and BxGa1−xN in zinc blende and wurtzite structures
Abstract Using density-functional theory (DFT) within local density approximation (LDA), the electronic and optical properties of GaN, BN and BGaN alloy have been investigated in zinc-blende (ZB) andExpand
Continuity of phonon dispersion curves in layered ionic materials.
The coupling of lattice vibrations with macroscopic electric fields in ionic crystals is examined from first principles based on density functional theory and density functional perturbation theory and it is found that apparent ``discontinuities'' and mode ``disappearances'' in the phonon dispersion curves of ionic materials are caused by the directional dependence of the Born effective charge tensor. Expand
Optical indices and transport scattering coefficient of pyrolytic boron nitride: a natural thermal barrier coating for solar shields
Absorption and scattering properties of pyrolytic boron nitride (pBN) have been characterized by infrared spectroscopy. The strong dielectric anisotropy predicted by first principles calculations isExpand


Temperature dependence of infrared-active phonons in CaTiO 3 : A combined spectroscopic and first-principles study
Spectroscopic studies involving dielectric, submillimeter, infrared and Raman measurements were performed on a CaTiO3 single crystal, covering a broad spectral range (static to 10 THz) atExpand
Calculation of ground-state and optical properties of boron nitrides in the hexagonal, cubic, and wurtzite structures.
  • Xu, Ching
  • Materials Science, Medicine
  • Physical review. B, Condensed matter
  • 1991
It is argued that the assessment of the accuracy of the conduction-band states should rely mainly on the reproduction of major structures in the optical-absorption curves rather than on the size of the band gap. Expand
The phonon dispersion of graphite revisited
Abstract We review calculations and measurements of the phonon dispersion relation of graphite. First-principles calculations using density-functional theory are generally in good agreement with theExpand
Ab initio lattice dynamics of BN and AlN: Covalent versus ionic forces
We report first-principles calculations of the structural, lattice-dynamical, and dielectric properties for zinc-blende and wurtzite BN and AlN. The ground-state properties, i.e., the latticeExpand
A low frequency Raman-active vibration of hexagonal boron nitride
Abstract Raman spectra of single crystals and powder of hexagonal boron nitride have been measured at room temperature. Two Raman lines due to phonons of 52.5 and 1366 cm-1 were observed. The 52.5Expand
Phonons and related crystal properties from density-functional perturbation theory
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. SeveralExpand
Raman spectra of AℓN, cubic BN and BP
Abstract Raman spectra of wurtzite AlN and zincblende BN and BP were excited by a He-Ne laser (6328A). The long wavelength Raman lines determined are the following: (i) For A l N A 1 ( TO ) = E 1 (Expand
Practical methods in ab initio lattice dynamics
A popular method of extracting phonon frequencies from ab initio calculations is to find the equilibrium structure of a material and then build up the matrix of force constants by calculating forcesExpand
Optical properties of BN in cubic and layered hexagonal phases
INFM Sezione di Roma-2 and Dipartimento di Fisica, Universita`di Tor Vergata, Via della Ricerca Scientifica 1, I-00133, Rome, Italy~Received 24 January 2001; revised manuscript received 6 April 2001;Expand
Electronic structure of boron nitride single crystals and films
We present a comparison between experimental soft x-ray spectra and density of states calculations of hexagonal boron nitride ($h$-BN) and cubic boron nitride ($c$-BN) single crystals. Cubic boronExpand