التفاصيل البيبلوغرافية
| العنوان: |
Phase Transitions, Magnetism and Surface Adsorptions Assessed by Meta-GGA Functionals and Random Phase Approximation |
| المؤلفون: |
Xiao, Bing |
| المساهمون: |
Perdew, John P., Ruzsinszky, Adrienn, Wu, Xifan, Yuen, Tan, Tao, Jianmin |
| بيانات النشر: |
Temple University Libraries |
| سنة النشر: |
2014 |
| المجموعة: |
Temple University Digital Collections |
| مصطلحات موضوعية: |
Physics, Condensed matter physics, Chemistry, Density Functional Theory, Meta-generalized Gradient Approximation, Phase Transitions, Random Phase Approximation, Strong Correlated System, Surface Adsorption |
| الوصف: |
Physics ; Ph.D. ; The meta-GGA functionals and random phase approximation are tested for phase transitions and a strongly correlated transition metal oxide in this dissertation. One of the latest meta-GGA functionals is also employed to study the van der Waals bound system in surface science. Our main purpose is to reveal the performance of new exchange-correlation functionals on various properties and systems. We are also interested in seeking the possible relationship between the performance of a semilocal functional and its exchange enhancement factor. We have studied the structural phase transitions in crystalline Si (insulator to metal), SiO2 (insulator to insulator) and Zr (metal to metal) systems, as a test of exchange energy semilocal functionals on Jacob's ladder. Our results confirm the energy-geometry dilemma of GGAs in three systems. The most sophisticated non-empirical meta-generalized gradient approximations (meta-GGAs) such as TPSS (Tao-Perdew-Staroveov-Scuseria) and revTPSS (revised TPSS) give better lattice constants than PBE, but the phase transition parameters (energy difference and transition pressure) are smaller and less realistic than those from the latter GGA. However, the recent functionals of meta-GGA made simple family (MGGA_MS) behave differently to those previous meta-GGAs, predicting larger and more realistic phase transition parameters. Meanwhile, MGGA_MS also delivers the equilibrium geometry of crystalline materials similar to previous non-empirical meta-GGAs. In contrast to semilocal functionals, the nonlocal functionals such as the range-separated hybrid functional HSE06 (Heyd-Scuseria-Ernzerhof) and non-self consistent random phase approximation (RPA) are not only able to give the accurate equilibrium geometry , but also predict the realistic phase transition parameters for Si and SiO2 systems. The ground state of rutile-type vanadium dioxide (R-VO2) represents a great challenge to the current density functional theory. In this dissertation, we investigated the electronic ... |
| نوع الوثيقة: |
thesis |
| وصف الملف: |
Application/PDF; 11800756 Bytes |
| اللغة: |
English |
| العلاقة: |
TETDEDXXiao-temple-0225E-11850; http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/294630Test |
| الإتاحة: |
http://cdm16002.contentdm.oclc.org/cdm/ref/collection/p245801coll10/id/294630Test |
| حقوق: |
The author has granted Temple University a limited, non-exclusive, royalty-free license to reproduce his or her dissertation, in whole or in part, in electronic or paper form and to make it available to the general public at no charge. This permission is granted in addition to rights granted to ProQuest. The author retains all other rights. |
| رقم الانضمام: |
edsbas.549FD90B |
| قاعدة البيانات: |
BASE |
