In [16]:
import numpy as np
import matplotlib.pyplot as plt
import matplotlib as mpl
from matplotlib import rc, rcParams
from matplotlib.patches import Patch
import matplotlib.ticker as mtick
mpl.rcParams['figure.autolayout'] = False
mpl.rcParams['figure.constrained_layout.use'] = False
plt.close('all')
# -----------------------------
# 0) Font & style
# -----------------------------
font = 16
rc('text', usetex=False)
rc('font', family='Arial')
rcParams['font.size'] = font
mpl.rcParams['axes.linewidth'] = 1.5
# -----------------------------
# 1) Data
# -----------------------------
materials = ['MnO', 'FeO', 'CoO', 'NiO']
params_uv = [r"$U_{TM}$", r"$V_{TM,O}$"]
params_eg = ["E$_{g}$"]
params_mu = [r"$\mu_B$"]
comboOrder = [
('LRT', 'DFT+U'),
('eACBN0', 'DFT+U'),
('LRT', 'DFT+U+V'),
('eACBN0','DFT+U+V'),
]
color_map = {'LRT':'green', 'eACBN0':'darkorange'}
hatch_map = {'DFT+U':'', 'DFT+U+V':'//'}
data = {
('MnO', r"$U_{TM}$"): {('LRT','DFT+U'): 5.01, ('eACBN0','DFT+U'):4.94, ('LRT','DFT+U+V'): 5.03, ('eACBN0','DFT+U+V'):5.15},
('MnO', r"$V_{TM,O}$"): {('LRT','DFT+U'): 0.0, ('eACBN0','DFT+U'):0.0, ('LRT','DFT+U+V'): 0.39, ('eACBN0','DFT+U+V'):2.73},
('MnO', "E$_{g}$"): {('LRT','DFT+U'): 2.03, ('eACBN0','DFT+U'):2.03, ('LRT','DFT+U+V'): 2.02, ('eACBN0','DFT+U+V'):1.94},
('MnO', r"$\mu_B$"): {('LRT','DFT+U'): 4.72, ('eACBN0','DFT+U'):4.72, ('LRT','DFT+U+V'): 4.71, ('eACBN0','DFT+U+V'):4.61},
('FeO', r"$U_{TM}$"): {('LRT','DFT+U'): 8.50, ('eACBN0','DFT+U'):6.04, ('LRT','DFT+U+V'): 8.39, ('eACBN0','DFT+U+V'):6.11},
('FeO', r"$V_{TM,O}$"): {('LRT','DFT+U'): 0.0, ('eACBN0','DFT+U'):0.0, ('LRT','DFT+U+V'): 0.28, ('eACBN0','DFT+U+V'):2.79},
('FeO', "E$_{g}$"): {('LRT','DFT+U'): 2.83, ('eACBN0','DFT+U'):2.36, ('LRT','DFT+U+V'): 2.84, ('eACBN0','DFT+U+V'):2.07},
('FeO', r"$\mu_B$"): {('LRT','DFT+U'): 3.80, ('eACBN0','DFT+U'):3.74, ('LRT','DFT+U+V'): 3.79, ('eACBN0','DFT+U+V'):3.63},
('CoO', r"$U_{TM}$"): {('LRT','DFT+U'): 6.59, ('eACBN0','DFT+U'):6.44, ('LRT','DFT+U+V'): 6.66, ('eACBN0','DFT+U+V'):6.38},
('CoO', r"$V_{TM,O}$"): {('LRT','DFT+U'): 0.0, ('eACBN0','DFT+U'):0.0, ('LRT','DFT+U+V'): 0.41, ('eACBN0','DFT+U+V'):2.91},
('CoO', "E$_{g}$"): {('LRT','DFT+U'): 2.22, ('eACBN0','DFT+U'):2.19, ('LRT','DFT+U+V'): 2.27, ('eACBN0','DFT+U+V'):2.41},
('CoO', r"$\mu_B$"): {('LRT','DFT+U'): 2.78, ('eACBN0','DFT+U'):2.78, ('LRT','DFT+U+V'): 2.77, ('eACBN0','DFT+U+V'):2.66},
('NiO', r"$U_{TM}$"): {('LRT','DFT+U'): 7.48, ('eACBN0','DFT+U'):7.78, ('LRT','DFT+U+V'): 7.50, ('eACBN0','DFT+U+V'):7.63},
('NiO', r"$V_{TM,O}$"): {('LRT','DFT+U'): 0.0, ('eACBN0','DFT+U'):0.0, ('LRT','DFT+U+V'): 0.38, ('eACBN0','DFT+U+V'):2.94},
('NiO', "E$_{g}$"): {('LRT','DFT+U'): 3.45, ('eACBN0','DFT+U'):3.46, ('LRT','DFT+U+V'): 3.45, ('eACBN0','DFT+U+V'):3.46},
('NiO', r"$\mu_B$"): {('LRT','DFT+U'): 1.83, ('eACBN0','DFT+U'):1.83, ('LRT','DFT+U+V'): 1.81, ('eACBN0','DFT+U+V'):1.73},
}
# -----------------------------
# 2) Make 3 subplots
# -----------------------------
fig, (ax_uv, ax_eg, ax_mu) = plt.subplots(3, 1, figsize=(10, 10))
y_offsets_u = {
'MnO': 5.5,
'FeO': 9.0,
'CoO': 7.5,
'NiO': 8.3,
}
y_offsets_v = {
'MnO': 3,
'FeO': 3,
'CoO': 3.2,
'NiO': 3.2,
}
y_offsets_eg = {
'MnO': 2.2,
'FeO': 3.0,
'CoO': 3.8,
'NiO': 4.5,
}
y_offsets_mu = {
'MnO': 5.0,
'FeO': 4.4,
'CoO': 4.2,
'NiO': 2.1,
}
# common bar‐plotting helper
def plot_bars(ax, paramList, data, comboOrder,
ylabel, ylim, label, label_ypos,
show_mat_labels=True, show_param_labels=True):
ax.set_ylabel(ylabel, fontsize=font)
ax.grid(True, axis='y', linestyle='--', alpha=0.6)
ax.set_xticks([])
ax.set_ylim(*ylim)
ax.text(-0.15, 1.1, label, transform=ax.transAxes,
fontsize=font+6, ha='left', va='top')
barWidth = 0.12
gap_mat = 0.6
extra = 0.2
gap_bar = 0.06
nC = len(comboOrder)
sW = nC*(barWidth+gap_bar)-gap_bar+extra
gW = len(paramList)*sW + gap_mat
for i, mat in enumerate(materials):
gStart = i * gW
center = gStart + (len(paramList)*sW - extra)/2 - 0.05
# material names
if show_mat_labels:
ax.text(center, label_ypos-0.3, mat,
ha='center', va='top', fontsize=font)
for j, p in enumerate(paramList):
sgStart = gStart + j * sW
sgCtr = sgStart + (nC*(barWidth+gap_bar)-gap_bar)/2 - 0.05
# parameter labels
if show_param_labels:
ax.text(sgCtr, label_ypos, p,
ha='center', va='top', fontsize=font)
for k, combo in enumerate(comboOrder):
x = sgStart + k*(barWidth+gap_bar)
v = data[(mat, p)][combo]
bar = ax.bar(x, v, barWidth,
color=color_map[combo[0]],
hatch=hatch_map[combo[1]],
edgecolor='black', alpha=0.8, zorder=2)
if v > 0:
if p == r"$U_{TM}$":
offset = y_offsets_u[mat]
elif p == r"$V_{TM,O}$":
offset = y_offsets_v[mat]
elif ax is ax_eg:
offset = y_offsets_eg[mat]
elif ax is ax_mu:
offset = y_offsets_mu[mat]
else:
offset = v+0.2
#ax.text(x+0.02, v+0.2, f'{v:.2f}',
ax.text(x+0.02, offset, f'{v:.2f}',
ha='center', va='bottom',
fontsize=font-6, rotation=90, zorder=3)
# -----------------------------
# 3-panel calls
# -----------------------------
#fig, (ax_uv, ax_eg, ax_mu) = plt.subplots(3, 1, figsize=(10, 12))
# (a) U & V — show both param and material labels
plot_bars(ax_uv, params_uv, data, comboOrder,
ylabel="Hubbard parameter (eV)", ylim=(0,10.5),
label="(a)", label_ypos=-0.2,
show_mat_labels=False, show_param_labels=True)
ax_uv.yaxis.set_major_formatter(mtick.FormatStrFormatter('%.1f'))
# (b) E_g — hide both material & param labels
plot_bars(ax_eg, params_eg, data, comboOrder,
ylabel="Band gap (eV)", ylim=(0,5.5),
label="(b)", label_ypos=-0.1,
show_mat_labels=False, show_param_labels=False)
ax_eg.set_yticks([0.0, 1.0, 2.0, 3.0, 4.0, 5.0])
ax_eg.yaxis.set_major_formatter(mtick.FormatStrFormatter('%.1f'))
# (b) E_g
expt_eg = {
"MnO": [3.9, 4.1, 3.8, 4.2], # 1991 Phys. Rev. B 44 1530, 2008 Phys. Rev. B 77 165127, 1968 Fiz. Tverd. Tela 10 3082
"FeO": [2.4, 2.4], # 1973 J. Solid State. Chem. 12, 355
"CoO": [2.5, 2.6, 3.6], # 1991 Phys. Rev. B 44 6090–103, 2008 Phys. Rev. B 77 165127, 1972 J. Phys. Chem. Solids 33 893
"NiO": [4.3, 4.0, 3.7], # 1984 Phys. Rev. Lett. 53 2339, 2008 Phys. Rev. B 77 165127, 1965 Fiz. Tverd. Tela 7 1884
}
barWidth = 0.12
gap_bar = 0.06
extra = 0.2
nC = len(comboOrder)
sW = nC*(barWidth+gap_bar) - gap_bar + extra
gW = len(params_eg)*sW + 0.6
def draw_expt_lines(ax, expt_dict, materials, gW, nC, barWidth, gap_bar,
x_shift=-0.05, color='blue', linestyle='--',
linewidth=3, zorder=2):
for i, mat in enumerate(materials):
vals = expt_dict.get(mat, [])
if np.isscalar(vals):
vals = [vals]
gStart = i * gW
x0 = gStart + x_shift
x1 = gStart + (nC - 1) * (barWidth + gap_bar) + barWidth + x_shift
for y in vals:
ax.hlines(y, x0, x1,
colors=color,
linestyles=linestyle,
linewidth=linewidth,
zorder=zorder)
draw_expt_lines(ax_eg, expt_eg, materials, gW, nC, barWidth, gap_bar)
# (c) μ_B — show only material labels, hide param label
plot_bars(ax_mu, params_mu, data, comboOrder,
ylabel=r"Mag. moment ($\mu_B$)", ylim=(0,6.0),
label="(c)", label_ypos=-0.1,
show_mat_labels=True, show_param_labels=False)
ax_mu.set_yticks([0.0, 2.0, 4.0, 6.0])
ax_mu.yaxis.set_major_formatter(mtick.FormatStrFormatter('%.1f'))
# (c) μ_B
expt_mu = {
"MnO": [4.58, 4.79], #1983 Phys. Rev. B 27 6964, 1968 J. Chem. Phys. 48 990
"FeO": [3.32, 4.20], #1958 Phys. Rev. 110 1333–41, J. Phys. C: Solid State Phys. 12 337
"CoO": [3.35, 3.98], #1970 Phys. Rev. B 1 2243–9, 2001 Phys. Rev. B 64 052102
"NiO": [1.77, 1.90], #1983 Phys. Rev. B 27 6964, 1968 J. Chem. Phys. 48 990
}
for i, mat in enumerate(materials):
gStart = i * gW
x0 = gStart -0.05
x1 = gStart + (nC-1)*(barWidth+gap_bar) + barWidth -0.05
for idx, y in enumerate(expt_mu[mat]):
ax_mu.hlines(y, x0, x1,
colors='blue',
linestyles='--',
linewidth=3,
zorder=2)
# -----------------------------
# Legend in two columns
# -----------------------------
legend_elems = [
Patch(facecolor='green', edgecolor='black', hatch='', label='LRT'),
Patch(facecolor='darkorange', edgecolor='black', hatch='', label='eACBN0'),
Patch(facecolor='white', edgecolor='black', hatch='', label='DFT+$U$'),
Patch(facecolor='white', edgecolor='black', hatch='//',label='DFT+$U$+$V$'),
]
#ax_uv.legend(handles=legend_elems, loc='upper left', fontsize=font-2, ncol =4)
fig.legend(handles=legend_elems, loc="upper center",
bbox_to_anchor=(0.5, 0.97),
ncol=4, fontsize=font)
#plt.tight_layout(rect=[0, 0, 1, 0.98])
fig.align_ylabels([ax_uv, ax_eg, ax_mu])
plt.subplots_adjust(hspace=0.16, top = 0.9, bottom=0.08)
plt.savefig('TMO_wo_O.pdf', bbox_inches='tight')
plt.show()
