Study of the pressure effects in TiOCl by ab initio calculations |
| |
| Authors: | A Pi?eiro V Pardo D Baldomir S Blanco-Canosa F Rivadulla JE Arias J Rivas |
| |
| Institution: | 1. Departamento de Física Aplicada, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Spain;2. Instituto de Investigacións Tecnolóxicas, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Spain;3. Departamento de Química-Física, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Spain;1. Lucile Packard Children’s Hospital, Stanford School of Medicine, Palo Alto, California;2. Children’s Hospital of Pittsburgh, Pittsburgh, Pennsylvania;3. Ann & Robert H. Lurie Children’s Hospital of Chicago, Chicago, Illinois;4. Children’s Hospital of Philadelphia, Philadelphia, Pennsylvania;5. Uniformed Services University of the Health Sciences, Bethesda, Maryland;6. The Hospital for Sick Children, Toronto, Ontario;7. Texas Children’s Hospital, Houston, Texas;8. Children’s National Medical Center, Washington, D.C;9. Cincinnati Children’s Hospital, Cincinnati, Ohio;10. Children’s Hospital of Boston, Boston, Massachusetts;11. Monroe Carell Jr Children’s Hospital at Vanderbilt University, Nashville, Tennessee;1. Department of Applied Chemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1, Ohkubo, Shinjuku-ku, Tokyo 169-8555, Japan;2. Toyohashi University of Technology, Cooperative Research Facility Center, Hibariga-oka, Tempaku, Toyohashi, Aichi 441-8580, Japan;3. Kagami Memorial Laboratory for Materials Science and Technology, Waseda University, 2-8-26 Nishiwaseda, Shinjuku-ku, Tokyo 169-0051, Japan;1. Department of Physics, Faculty of Science, University of Guilan, Rasht 41335-1914, Iran;2. Department of Chemistry, Payame Noor University (PNU), P.O. Box 19395-3697, Tehran, Iran;3. Department of Physics, Payame Noor University, PO Box 19395-3697, Tehran, Iran;1. Unidad de Insuficiencia Cardiaca Avanzada y Trasplante Cardiaco, Complexo Hospitalario Universitario A Coruña e Instituto de Investigación Biomédica de A Coruña (INIBIC), A Coruña, España;2. Unidad de Trasplante Cardiaco, Insuficiencia Cardiaca Avanzada e Hipertensión Pulmonar, Servicio de Cardiología, Hospital Universitario Puerta de Hierro, Majadahonda, Madrid, España;3. Unidad de Insuficiencia Cardiaca y Trasplante, Servicio de Cardiología, Hospital Universitario 12 de Octubre, Madrid, España;4. Servicio de Cardiología, Hospital de la Santa Creu i Sant Pau, Barcelona, España;5. Servicio de Cardiología, Hospital General Universitario Gregorio Marañón, Madrid, España;6. Servicio de Cardiología, Hospital Universitari i Politècnic La Fe, Valencia, España;7. Servicio de Cardiología, Hospital Universitario Marqués de Valdecilla, Santander, Cantabria, España;8. Unidad de Insuficiencia Cardiaca y Trasplante Cardiaco, Hospital Universitari de Bellvitge, L’Hospitalet de Llobregat, Barcelona, España;9. Unidad de Insuficiencia Cardiaca y Trasplante Cardiaco, Servicio de Cardiología, Hospital Universitario Central de Asturias, Oviedo, Asturias, España;10. Departamento de Cirugía Cardiaca, Servicio de Cardiología, Clínica Universitaria de Navarra, Pamplona, Navarra, España |
| |
| Abstract: | Electronic structure calculations on the low-dimensional spin?1/2 compound TiOCl were performed at several pressures in the orthorhombic phase, finding that the structure is quasi-one-dimensional. The Ti3+ (d1) ions have one t2g orbital occupied (dyz) with a large hopping integral along the b-direction of the crystal. The most important magnetic coupling is Ti–Ti along the b-axis. The transition temperature (Tc) has a linear evolution with pressure, and at about to 10 GPa this Tc is close to room temperature, leading to a room temperature spin-Peierls insulator–insulator transition, with an important reduction of the charge gap in agreement with the experiment. On the high-pressure monoclinic phase, TiOCl presents two possible dimerized structures with a long or short dimerization. Long dimerized state occurs above 15 GPa, and below this pressure the short dimerized structure is the more stable phase. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
