2009/03/31 by Yong Yang, Xiao Hu
Business, Management and Accounting · Chemistry · Materials Science · Physics and Astronomy · #Ambient pressure #Antiferromagnetism #Bulk modulus #Chemistry #Condensed matter physics #Corporate Taxation and Avoidance #Crystal structure #Crystallography #Electron #Electronic structure #Fermi level #Iron-based superconductors research #Materials science #Orthorhombic crystal system #Paramagnetism #Pauli exclusion principle #Phase (matter) #Phase transition #Physics #Spins #Tetragonal crystal system #Thermodynamics #Volume (thermodynamics) #cond-mat.mtrl-sci #cond-mat.supr-con
paper · pdf · doi:10.1063/1.3236671
published as J.Appl.Phys.106,073910(2009) · 20 pages, 5 figures
openalex publication_date 2009/10/01 · arxiv created 2009/10/16 · arxiv updated 2015/05/13 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the antiferromagnetic (AFM) phase with stripelike aligned Fe spins, the electronic density of states at the Fermi level [N(EF)] slightly descends first with increasing applied pressure, then bounces up with further increasing pressure (or decreasing volume), and reaches its maximum at ∼29.2 GPa with the volume ∼80% of the ambient pressure value (V0). Similar behavior is expected in the physical quantities that are proportional to N(EF), such as the electronic specific heat and the Pauli paramagnetic susceptibility. At this volume (V=0.8V0), the LaOFeAs crystal undergoes a structural phase transition from the orthorhombic structure to the tetragonal one, which is accompanied by the disappearance of the long-ranged AFM order.