First-principles investigation of Topological Phase in Rare-earth

Compounds

Payal Wadhwa
Department of Physics, Indian Institute of Technology Ropar

Topological insulators are of supreme interest to the scientific community owing to their
remarkable physical properties like bulk band inversion and exotic surface states. In re-
cent years, the search for novel topological phases have been extended to topological
semi-metals (TSMs) in which extremely large magnetoresistance (XMR) materials like
WTe2 , PtSn4 , NbP, and rare-earth monopnictides (LnPn, Ln = La, Ce, Nd, Pr, etc.,
Pn = Sb, Bi), etc. have attracted tremendous attention. Several reports on XMR ex-
plained its origin by perfect (or nearly perfect) electron-hole compensation and topologi-
cal protection. The role of perfect electron-hole compensation in explaining XMR is well
established by two-band model. Meanwhile, some reports on XMR manifested that in
topological semi-metals, surface protection by time-reversal symmetry (TRS) suppresses
the electron’s backscattering in the absence of magnetic field, while its presence breaks
TRS, which leads to XMR effect. However, there are several materials like LaAs, LaSb
which show XMR effect but have a lack of topological protection, indicating that the
relation between topology and XMR is not well established. Further, it is well known that
spin-orbit coupling (SOC) is the main ingredient to induce topological quantum phase
transition (TQPT) in a material, and the strength of SOC can be increased via making
heterostructures of suitable materials or chemical doping or applying pressure or strain.
In this thesis, we will discuss three problems based on each of these factors to investigate
the topological phase in the compounds based on rare-earth monopnictides exhibiting
XMR effect. In the first problem, we investigated the topological properties and charge
compensation ratio for a heterostructure of trivial and non-trivial XMR material, LaAs
and LaBi, respectively. In the second problem, we investigated the influence of doping on
the topological properties of Lanthanum monopnictides (LaX; X = As and Sb). For this,
we consider three doping arrangements LaAs0.5 Bi0.5 , LaSb0.5 Bi0.5 , and LaAs0.25 Sb0.25 Bi0.5 .
In the third problem, we investigated the effect of pressure on the topological properties
of topologically trivial XMR materials, YSb and TmSb. Then, we studied electron and
hole charge density ratio as a function of observed topological phase under pressure. The
studies provide new materials as possible candidates for non-trivial topological phase and
XMR effect. It also pave a path to determine the exact correlation between topology and
XMR effect.