The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear muffin-tin orbital calculations. Quantitatively s...
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| Format: | Article |
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MDPI AG
2020-11-01
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| Series: | Condensed Matter |
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| Online Access: | https://www.mdpi.com/2410-3896/5/4/74 |
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| author | Jin Zhang Jeevake Attapattu Jeffrey M. McMahon |
| author_facet | Jin Zhang Jeevake Attapattu Jeffrey M. McMahon |
| author_sort | Jin Zhang |
| collection | DOAJ |
| description | Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear muffin-tin orbital calculations. Quantitatively similar results are found as far as internal energies are concerned. Larger differences are found for phase-transition pressures; significant enough to affect the phase diagram. Electron–phonon spectral functions <inline-formula><math display="inline"><semantics><mrow><msup><mi>α</mi><mn>2</mn></msup><mi>F</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></semantics></math></inline-formula> also show significant differences. Against expectation, the estimated superconducting critical-temperature <i>T</i><inline-formula><math display="inline"><semantics><msub><mrow></mrow><mi>c</mi></msub></semantics></math></inline-formula> of the first atomic metallic phase I4<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>1</mn></msub></semantics></math></inline-formula>/amd (Cs-IV) at 500 GPa is actually higher. |
| first_indexed | 2024-03-10T14:51:36Z |
| format | Article |
| id | doaj.art-338c746a5c084ba8ae29f2d04f4395a2 |
| institution | Directory Open Access Journal |
| issn | 2410-3896 |
| language | English |
| last_indexed | 2024-03-10T14:51:36Z |
| publishDate | 2020-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Condensed Matter |
| spelling | doaj.art-338c746a5c084ba8ae29f2d04f4395a22023-11-20T20:54:12ZengMDPI AGCondensed Matter2410-38962020-11-01547410.3390/condmat5040074The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic HydrogenJin Zhang0Jeevake Attapattu1Jeffrey M. McMahon2Department of Physics and Astronomy, Washington State University, Pullman, WA 99164, USADepartment of Physics and Astronomy, Washington State University, Pullman, WA 99164, USADepartment of Physics and Astronomy, Washington State University, Pullman, WA 99164, USAInternal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The standard use of pseudopotentials in density-functional theory are compared with full Coulomb-potential, all-electron linear muffin-tin orbital calculations. Quantitatively similar results are found as far as internal energies are concerned. Larger differences are found for phase-transition pressures; significant enough to affect the phase diagram. Electron–phonon spectral functions <inline-formula><math display="inline"><semantics><mrow><msup><mi>α</mi><mn>2</mn></msup><mi>F</mi><mrow><mo>(</mo><mi>ω</mi><mo>)</mo></mrow></mrow></semantics></math></inline-formula> also show significant differences. Against expectation, the estimated superconducting critical-temperature <i>T</i><inline-formula><math display="inline"><semantics><msub><mrow></mrow><mi>c</mi></msub></semantics></math></inline-formula> of the first atomic metallic phase I4<inline-formula><math display="inline"><semantics><msub><mrow></mrow><mn>1</mn></msub></semantics></math></inline-formula>/amd (Cs-IV) at 500 GPa is actually higher.https://www.mdpi.com/2410-3896/5/4/74hydrogenhigh pressurephase diagramsuperconductivitydensity-functional theoryEliashberg equations |
| spellingShingle | Jin Zhang Jeevake Attapattu Jeffrey M. McMahon The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen Condensed Matter hydrogen high pressure phase diagram superconductivity density-functional theory Eliashberg equations |
| title | The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen |
| title_full | The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen |
| title_fullStr | The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen |
| title_full_unstemmed | The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen |
| title_short | The Pseudopotential Approach within Density-Functional Theory: The Case of Atomic Metallic Hydrogen |
| title_sort | pseudopotential approach within density functional theory the case of atomic metallic hydrogen |
| topic | hydrogen high pressure phase diagram superconductivity density-functional theory Eliashberg equations |
| url | https://www.mdpi.com/2410-3896/5/4/74 |
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