Bulk modulus and thermodynamic properties of electron-doped calcium manganate—Ca1−xRExMnO3

Structural stability of calcium-manganate based CaO(CaMnO3)m (m = 1, 2, 3, ∞) compounds for thermoelectric applications

“…According to our calculations, the distinction between the calculated ߛ values for both polymorphs is [9,19,22,[47][48][49]58]. The observed tendency to reduce the lattice symmetry seems to be a common behavior for all investigated compounds.…”

“…In this report we focus on structural and vibrational properties, and we [9,19,22,[47][48][49]58] as detailed further below.…”

Equation of state of CaMnO3: a combined experimental and computational study

“…In three more recent simulations [9,19,20], only the bulk modulus has been calculated. In the cited papers, K 0 is predicted to be 675 kbar (Heterogeneous Metal Mixture model, HMM) [9], 1514.9 kbar and 2545.8 kbar (Modified Rigid Ion Model, MRIM) [20], 2114 kbar (Linear Muffin Tin Orbitals, LMTO) [18], 2150 kbar (Density Functional Theory, DFT) [17] and 3253.8 kbar (Born model) [19]. The discrepancies in both experimental and predicted values of bulk modulus are so large that the necessity of new investigation is evident; naturally the new experimental study must be performed at hydrostatic conditions within a possibly broad pressure range including the ambient pressure.…”

Specific heat of rare earth cobaltates RCoO3 (R=La, Pr and Nd)

“…The formalism of RIM is derived from the following interatomic interaction potential [25][26][27][28] is given as:…”

“…as defined earlier [28]. The expression for the bulk modulus of the distorted perovskite cobaltate is:…”