Phacheerak, Kanoknan
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Preferred name
Phacheerak, Kanoknan
Alternative Name
Phacheerak, Kanoknan Sarasamak
Main Affiliation
Email
kanoknan.ph@kmitl.ac.th
4 results
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Item type:Publication, Pressure Dependence of Structural and Elastic Properties of Na2O: First-Principles Calculations(2022-01-01); The effect of high pressures, up to 40 GPa, on the structural and elastic properties of sodium oxide in cubic structure (c-Na<inf>2</inf>O) were investigated by first-principles calculations. The generalized gradient approximation (GGA) with the Perdew-Burke-Ernzerhof (PBE) functional was employed in the calculations. The calculated structural and elastic properties at zero pressure are consistent with the available results. The pressure dependence of structural and elastic properties was presented and discussed in detail. Under pressure, the elastic constants satisfy the Born criteria, indicating that c-Na<inf>2</inf>O is mechanically stable. Moreover, other elastic properties such as bulk modulus (B), shear modulus (G), and Young's modulus (E) under pressures were analyzed. Furthermore, the B/G values tend to increase with the increasing pressure, which means that pressure can improve the ductility of c-Na<inf>2</inf>O. - Some of the metrics are blocked by yourconsent settings
Item type:Publication, First principles study on structural and electronic properties of Li, Na and K - Intercalated zinc phthalocyanine(2018-01-01); Recently, alkali metals doped zinc phthalocyanine (ZnPc) was found to be an effective method for tuning electronic properties of ZnPc. In this research, the effect of alkali metal atoms (Li, Na, and K) intercalation on structural and electronic properties of ZnPc in β structure was investigated by first principles calculations based on density function theory (DFT). The generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) method. The calculated lattice constants, bond lengths and bond angles of pristine ZnPc are in good agreement with other calculations and experimental data. The calculated band gap energy of pristine ZnPc is found to be 1.327 eV. The lattice constants, molecular arrangement, bond lengths and bond angles are sensitive to intercalating alkali metal atoms. It was found that intercalating alkali metal atoms induce significant changes in the band gap energy of ZnPc. The changes in band gap energy with intercalating alkali metal atoms are discussed. - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Effect of pressure on structural and elastic properties of SnSe: First-principles calculations(2022-02-01); ; Limpijumnong, SukitSelected structural and elastic properties of an orthorhombic SnSe at an ambient pressure and under high pressures were investigated using first-principles calculations. At ambient pressure, the calculated structural parameters and elastic constants show a good agreement with previously reported values. Effects of pressure on structural and elastic properties were presented and discussed in detail. Moreover, the pressure dependence of selected structural and elastic properties, which relate to phase transition from an orthorhombic phase to the high-pressure phase, was analyzed. We suggested that the phase transition is related to the compression along the c- and b-axis which correspond to C<inf>33</inf> and C<inf>22,</inf> respectively. - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Structural and electronic properties of β-CuPc: First principles study(2016-01-01); Structural and electronic properties of CuPc in β structure (β-CuPc) were investigated by first principles calculations. The generalized gradient approximation (GGA) was used to describe the exchange-correlation with the projector-augmented wave (PAW) method. Under ambient pressure, the calculated structural parameters were calculated and found to be in good agreement with other experimental and theoretical values. The calculated direct band gap was found to be 0.683 eV. The results of electronic properties under various pressures were presented. To investigate the properties under pressure, β-CuPc was calculated at several reduced volumes. It was found that the energy gap decreases when the pressure increases. The behaviors of electronic properties under pressure were also discussed.