Related Experiment Video
Updated: Sep 18, 2025
11:32
High Pressure Single Crystal Diffraction at PX^2
Published on: January 16, 2017
21.7K
Optical properties of sarcosine crystal under hydrostatic pressure: a DFT-based computational study
Geanso M de Moura1,2, Sérgio Alves de Azevedo3, Julio Ricardo Sambrano4
1Programa de Pós-Graduação em Ciências do Materiais, Universidade Federal do Maranhão, Imperatriz, Maranhão, Brazil.
Physical Chemistry Chemical Physics : PCCP
|June 20, 2025
Summary
We studied sarcosine, an organic crystal, and found its optical properties change with pressure. This suggests potential for nonlinear optics and UV detector applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Crystallography
Background:
- Organic crystals are promising nonlinear optical materials.
- Properties like nonlinear susceptibility and optical transparency can be tuned by pressure.
- Sarcosine, a natural amino acid, forms a zwitterionic crystal structure.
Purpose of the Study:
- Investigate the pressure-dependent optical properties of the sarcosine crystal.
- Determine the potential of sarcosine for nonlinear optical and photonic applications.
Main Methods:
- First-principles calculations using the projected augmented plane wave (PAW) method.
- Employed GGA and hybrid exchange-correlation functionals for accuracy.
- Calculated anisotropic optical properties under hydrostatic pressure up to 3.7 GPa.
Main Results:
- Sarcosine exhibits optical anisotropy, particularly in the ultraviolet spectrum.
- Key optical properties (dielectric constant, refractive index, etc.) were calculated along crystallographic axes.
- Pressure significantly influences the optical response of the sarcosine crystal.
Conclusions:
- Sarcosine crystals show tunable optical anisotropy under hydrostatic pressure.
- The findings highlight sarcosine's potential for nonlinear optics, UV detectors, and high-pressure photonics.
Related Concept Videos
01:04Hydrostatic Pressure Force on a Curved Surface
2.1K
Hydrostatic pressure on curved surfaces is a fundamental concept in fluid mechanics with broad applications in the civil engineering field. When fluid is in contact with a curved surface, as in a reservoir, dam, or storage tank, it exerts pressure that varies in magnitude and direction along the curved surface. To assess the total hydrostatic force exerted by the fluid on a curved structure, engineers typically isolate the fluid volume adjacent to the surface and analyze the forces acting on...
2.1K
01:162D NMR: Overview of Homonuclear Correlation Techniques
302
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
COSY90 is the standard two-dimensional (2D) COSY experiment that...
302
01:062D NMR: Homonuclear Correlation Spectroscopy (COSY)
1.4K
Homonuclear correlation spectroscopy, or COSY, is a 2-dimensional NMR technique that provides information about coupled protons. Typically, the geminal and vicinal coupling are observed. For example, consider the COSY spectrum of ethyl acetate, where its 1D proton NMR spectrum is plotted along the vertical and horizontal axes with their corresponding chemical shift scale. Three spots on the diagonal corresponding to the three peaks in the 1D proton spectrum are called diagonal peaks. The COSY...
1.4K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
44.8K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
44.8K
02:58Crystal Field Theory - Octahedral Complexes
28.0K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.0K