NSTL国家科技图书文献中心

1. First-Principles Calculation of Basic Properties of Rhombohedral Hafnium Oxide with Space Group R3 NSTL国家科技图书文献中心

Reznik, Alexander | Konstantinov, Vyache...... - 《Physica status solidi,B.Basic solid state physics》 - 2025,262(3) - n/a～n/a - 共8页

摘要： oxide.Using first-principles* calculations, the properties of* | Structural, mechanical, and electrophysical | properties of rhombohedral hafnium oxide (r-HfO2) with | space group R3, as well as properties of HfO2, ZrO2 | , and Hf0.5Zr0.5O2 with space group Pca21 are studied

关键词： dielectric permittivity | first principles calculation | hafnium oxide | non-volatile memory | polarization | Raman spectrum | rhombohedral space group | non‐volatile memory

2. Investigation of in-situ synthesized WC-Ni coating with TiC as heterogeneous nucleation site: First-principles calculation and experimental research NSTL国家科技图书文献中心

Zhibin Yan | Jibo Huang ... - 《Applied Surface Science》 - 2025,679(Jan.15) - 161159.1～161159.12 - 共12页

摘要： heterogeneous nucleation interface were investigated by first | -principles* calculations. The calculated results show that* | To overcome the issue of coarse grains and low | synthetic content of in-situ synthesized WC due to its low | nucleation drive, TiC was used as nucleating agent to

关键词： Heterogeneous nucleation | First-principles calculation | WC | TiC | Interfacial energy | Adhesion work

3. Investigation on Ti_3AlC_2/TiC interfacial properties: Experiment and first-principles calculation NSTL国家科技图书文献中心

Lezhang Yin | Meini Yuan ... - 《CERAMICS INTERNATIONAL》 - 2025,51(3) - 3996～4010 - 共15页

摘要： properties were conducted using first-principles | termination. In the first-principles* tensile test, the* | The (Ti_3AlC_2+Al_2O_3)_p/Al3Ti composite was | fabricated through hot pressing. The Ti_3AlC_2(0001)/TiC | (111) interface in the (Ti_3AlC_2+Al_2O_3)_p/Al3Ti

关键词： Adhesion | Stability | Electronic structure | Tensile properties | Ti_3AlC_2/TiC interface | First-principles

4. Novel superhard semiconductor carbon allotrope Pcc2 C24 under pressure: First-principles calculation NSTL国家科技图书文献中心

Liu, Heng | Xing, Mengjiang ... - 《Chemical Physics Letters》 - 2025,860 - 共9页

摘要：Carbon allotropes have been used in | microelectronic devices and optoelectronic devices due to their | excellent mechanical properties and tunable electronic | properties. Adopting density functional theory (DFT), we | propose a new carbon allotrope Pcc2 C24. Pcc2 C 24 can

关键词： Carbon materials | Semiconductors | Elastic properties | Electrical properties

5. Enhanced Photocatalytic Performance of B/P Doped g-C 3 N 4 for Pollutant Degradation: First-Principles Calculation Study NSTL国家科技图书文献中心

Wang, Zimo | Xiong, Jian ... - 《Catalysis Letters》 - 2025,155(3) - 共13页

摘要： using first-principles* methods. We also examined the* | Graphitic carbon nitride (g-C3N4) is a visible | light catalyst with considerable potential, offering | broad application prospects in fields such as | pollutant decomposition. In this study, we systematically

关键词： First-principles | Two-dimensional material | Non-mental | Co-doping | Adsorption of oxidant

6. Experiment and first-principles calculation for investigating Cu-containing (3" precipitates in Al-Mg-Si-Cu alloy NSTL国家科技图书文献中心

Qu, Bo | Chen, Xia ... - 《Journal of Alloys and Compounds》 - 2025,1018 - 179209～ - 共16页

摘要： electron microscopy (HADDF-STEM) and first-principles | In this research, aberration-corrected high | -angle annular dark-field scanning transmission | calculations are utilized to investigate the Cu-containing (3 | " precipitation phase in Al-Mg-Si-Cu alloys. The occupancy of Cu

关键词： Al-Mg-Si-Cu alloys | Cu atoms | First-principles calculations | Mechanical properties | beta" precipitation

7. First-principles calculation of the stopping power of protons in hexagonal boron nitride with different stacking sequences NSTL国家科技图书文献中心

Zhang, Bin | Ying, Tao ... - 《Journal of Physics.Condensed Matter》 - 2025,37(13) - 共8页

摘要：This study employs the real-time time | -dependent density functional theory method to conduct an | in-depth investigation of the energy dissipation | mechanism of proton in hexagonal boron nitride (h-BN | ) materials. By calculating the stopping power to quantify

关键词： stopping power | time-dependent density functional | radiation damage

8. Role of substitution Zr-site on the electronic structure and magnetic properties of BaTiO3 materials: A first principles calculation NSTL国家科技图书文献中心

Lam, Vu Tien | Lam, Nguyen Huu ... - 《Computational & theoretical chemistry》 - 2025,1243 - 共11页

摘要：In this study, we employ density functional | theory calculations to investigate the electronic band | structures, density of states, and magnetic properties of | pure BaTiO3 and Zr-doped BaTiO3 compounds. The | intrinsic BaTiO3 compound exhibits an indirect band gap of

关键词： BaTiO3 | Ba(Zr,Ti)O3 | Perovskite | Band structure | Density Functional Theory

9. Deposition behavior of PbTe doped LBE aerosol and Te valence prediction: Platform test and First- principles calculation NSTL国家科技图书文献中心

Yuqing Wang | Hui Du ... - 《Journal of hazardous materials》 - 2025,483(Feb.5) - 136524.1～136524.11 - 共11页

摘要：~(-5)m/s. First-principles* calculations and X-ray* | In fast reactor investigation with lead | -bismuth eutectic(LBE) coolant, understanding the source | term within the reactor and its environmental | migration is crucial for managing radiation hazards from

关键词： Lead-bismuth fast reactors | ~(210)Po | Aerosol | LBE | Settling velocitiy

10. Beyond the random phase approximation (RPA): First principles calculation of the valence EELS spectrum for KBr including local field, quasiparticle, excitonic and spin orbit coupling effects NSTL国家科技图书文献中心

Keast, V. J. - 《Ultramicroscopy》 - 2025,268 - 114070～ - 共10页

摘要： spectra from first* principles can assist with* | of the valence electrons. Calculation* of the* | The low energy region (< 50 eV) of the | electron energy loss spectrum (EELS) can contain a great | deal of spectral detail associated with excitations

摘要： oxide.Using first-principles* calculations, the properties of* | Structural, mechanical, and electrophysical | properties of rhombohedral hafnium oxide (r-HfO2) with | space group R3, as well as properties of HfO2, ZrO2 | , and Hf0.5Zr0.5O2 with space group Pca21 are studied

关键词： dielectric permittivity | first principles calculation | hafnium oxide | non-volatile memory | polarization | Raman spectrum | rhombohedral space group | non‐volatile memory

摘要： heterogeneous nucleation interface were investigated by first | -principles* calculations. The calculated results show that* | To overcome the issue of coarse grains and low | synthetic content of in-situ synthesized WC due to its low | nucleation drive, TiC was used as nucleating agent to

关键词： Heterogeneous nucleation | First-principles calculation | WC | TiC | Interfacial energy | Adhesion work

摘要： properties were conducted using first-principles | termination. In the first-principles* tensile test, the* | The (Ti_3AlC_2+Al_2O_3)_p/Al3Ti composite was | fabricated through hot pressing. The Ti_3AlC_2(0001)/TiC | (111) interface in the (Ti_3AlC_2+Al_2O_3)_p/Al3Ti

关键词： Adhesion | Stability | Electronic structure | Tensile properties | Ti_3AlC_2/TiC interface | First-principles

摘要：Carbon allotropes have been used in | microelectronic devices and optoelectronic devices due to their | excellent mechanical properties and tunable electronic | properties. Adopting density functional theory (DFT), we | propose a new carbon allotrope Pcc2 C24. Pcc2 C 24 can

关键词： Carbon materials | Semiconductors | Elastic properties | Electrical properties

摘要： using first-principles* methods. We also examined the* | Graphitic carbon nitride (g-C3N4) is a visible | light catalyst with considerable potential, offering | broad application prospects in fields such as | pollutant decomposition. In this study, we systematically

关键词： First-principles | Two-dimensional material | Non-mental | Co-doping | Adsorption of oxidant

摘要： electron microscopy (HADDF-STEM) and first-principles | In this research, aberration-corrected high | -angle annular dark-field scanning transmission | calculations are utilized to investigate the Cu-containing (3 | " precipitation phase in Al-Mg-Si-Cu alloys. The occupancy of Cu

关键词： Al-Mg-Si-Cu alloys | Cu atoms | First-principles calculations | Mechanical properties | beta" precipitation

摘要：This study employs the real-time time | -dependent density functional theory method to conduct an | in-depth investigation of the energy dissipation | mechanism of proton in hexagonal boron nitride (h-BN | ) materials. By calculating the stopping power to quantify

关键词： stopping power | time-dependent density functional | radiation damage

摘要：In this study, we employ density functional | theory calculations to investigate the electronic band | structures, density of states, and magnetic properties of | pure BaTiO3 and Zr-doped BaTiO3 compounds. The | intrinsic BaTiO3 compound exhibits an indirect band gap of

关键词： BaTiO3 | Ba(Zr,Ti)O3 | Perovskite | Band structure | Density Functional Theory

摘要：~(-5)m/s. First-principles* calculations and X-ray* | In fast reactor investigation with lead | -bismuth eutectic(LBE) coolant, understanding the source | term within the reactor and its environmental | migration is crucial for managing radiation hazards from

关键词： Lead-bismuth fast reactors | ~(210)Po | Aerosol | LBE | Settling velocitiy

摘要： spectra from first* principles can assist with* | of the valence electrons. Calculation* of the* | The low energy region (< 50 eV) of the | electron energy loss spectrum (EELS) can contain a great | deal of spectral detail associated with excitations

关键词： Electron-energy loss spectroscopy | Dielectric function | Local field effects | Quasiparticles | Excitons

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： oxide.Using first-principles calculations, the properties of | Structural, mechanical, and electrophysical | properties of rhombohedral hafnium oxide (r-HfO2) with | space group R3, as well as properties of HfO2, ZrO2 | , and Hf0.5Zr0.5O2 with space group Pca21 are studied

关键词： dielectric permittivity | first principles calculation | hafnium oxide | non-volatile memory | polarization | Raman spectrum | rhombohedral space group | non‐volatile memory

摘要： heterogeneous nucleation interface were investigated by first | -principles calculations. The calculated results show that | To overcome the issue of coarse grains and low | synthetic content of in-situ synthesized WC due to its low | nucleation drive, TiC was used as nucleating agent to

关键词： Heterogeneous nucleation | First-principles calculation | WC | TiC | Interfacial energy | Adhesion work

摘要： properties were conducted using first-principles | termination. In the first-principles tensile test, the | The (Ti_3AlC_2+Al_2O_3)_p/Al3Ti composite was | fabricated through hot pressing. The Ti_3AlC_2(0001)/TiC | (111) interface in the (Ti_3AlC_2+Al_2O_3)_p/Al3Ti

关键词： Adhesion | Stability | Electronic structure | Tensile properties | Ti_3AlC_2/TiC interface | First-principles

摘要：Carbon allotropes have been used in | microelectronic devices and optoelectronic devices due to their | excellent mechanical properties and tunable electronic | properties. Adopting density functional theory (DFT), we | propose a new carbon allotrope Pcc2 C24. Pcc2 C 24 can

关键词： Carbon materials | Semiconductors | Elastic properties | Electrical properties

摘要： using first-principles methods. We also examined the | Graphitic carbon nitride (g-C3N4) is a visible | light catalyst with considerable potential, offering | broad application prospects in fields such as | pollutant decomposition. In this study, we systematically

关键词： First-principles | Two-dimensional material | Non-mental | Co-doping | Adsorption of oxidant

摘要： electron microscopy (HADDF-STEM) and first-principles | In this research, aberration-corrected high | -angle annular dark-field scanning transmission | calculations are utilized to investigate the Cu-containing (3 | " precipitation phase in Al-Mg-Si-Cu alloys. The occupancy of Cu

关键词： Al-Mg-Si-Cu alloys | Cu atoms | First-principles calculations | Mechanical properties | beta" precipitation

摘要：This study employs the real-time time | -dependent density functional theory method to conduct an | in-depth investigation of the energy dissipation | mechanism of proton in hexagonal boron nitride (h-BN | ) materials. By calculating the stopping power to quantify

关键词： stopping power | time-dependent density functional | radiation damage

摘要：In this study, we employ density functional | theory calculations to investigate the electronic band | structures, density of states, and magnetic properties of | pure BaTiO3 and Zr-doped BaTiO3 compounds. The | intrinsic BaTiO3 compound exhibits an indirect band gap of

关键词： BaTiO3 | Ba(Zr,Ti)O3 | Perovskite | Band structure | Density Functional Theory

摘要：~(-5)m/s. First-principles calculations and X-ray | In fast reactor investigation with lead | -bismuth eutectic(LBE) coolant, understanding the source | term within the reactor and its environmental | migration is crucial for managing radiation hazards from

关键词： Lead-bismuth fast reactors | ~(210)Po | Aerosol | LBE | Settling velocitiy

摘要： spectra from first principles can assist with | of the valence electrons. Calculation of the | The low energy region (< 50 eV) of the | electron energy loss spectrum (EELS) can contain a great | deal of spectral detail associated with excitations

关键词： Electron-energy loss spectroscopy | Dielectric function | Local field effects | Quasiparticles | Excitons

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： oxide.Using first-principles* calculations, the properties of* | Structural, mechanical, and electrophysical | properties of rhombohedral hafnium oxide (r-HfO2) with | space group R3, as well as properties of HfO2, ZrO2 | , and Hf0.5Zr0.5O2 with space group Pca21 are studied

摘要： properties were conducted using first-principles | termination. In the first-principles* tensile test, the* | The (Ti_3AlC_2+Al_2O_3)_p/Al3Ti composite was | fabricated through hot pressing. The Ti_3AlC_2(0001)/TiC | (111) interface in the (Ti_3AlC_2+Al_2O_3)_p/Al3Ti

摘要： using first-principles* methods. We also examined the* | Graphitic carbon nitride (g-C3N4) is a visible | light catalyst with considerable potential, offering | broad application prospects in fields such as | pollutant decomposition. In this study, we systematically

摘要：~(-5)m/s. First-principles* calculations and X-ray* | In fast reactor investigation with lead | -bismuth eutectic(LBE) coolant, understanding the source | term within the reactor and its environmental | migration is crucial for managing radiation hazards from

摘要： spectra from first* principles can assist with* | of the valence electrons. Calculation* of the* | The low energy region (< 50 eV) of the | electron energy loss spectrum (EELS) can contain a great | deal of spectral detail associated with excitations