3 papers
cond-mat.mtrl-sci2026
Negative and Zero Linear Compressibility in MCN (M = Ag, Au, Cu): A First-Principles Study
Arlies Valdespino, Abduljelili Popoola, Sergey Lisenkov +1
Negative linear compressibility (NLC) is the counterintuitive phenomenon in which a crystallographic axis expands under hydrostatic pressure. A related phenomenon, zero linear comp…
cond-mat.mtrl-sci2025
Relaxation approach to quantum-mechanical modeling of ferroelectric and antiferroelectric phase transitions
Nikhilesh Maity, Sergey Lisenkov, Arlies Valdespino +5
Ferroelectrics and antiferroelectrics are the electric counterparts of ferromagnets and antiferromagnets. These materials undergo temperature- and electric-fieldinduced phase trans…
cond-mat.mtrl-sci2024
Theory of ultrathin ferroelectrics: the case of CsGeBr
Ravi Kashikar, Arlies Valdespino, Charlton Ogg +3
Ferroelectricity has recently been demonstrated in germanium-based inorganic halide perovskites. We use atomistic first-principles-based simulations to study ultra-thin CsGeBr…